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N-(3-hydroxypropyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 340880
Molecular Formular: C19H27N5O2S
Molecular Mass: 389.51498
Monoisotopic Mass: 389.18854613
SMILES and InChIs

SMILES:
c1(nnn(c1)C1CN(Cc2ccc(SC)cc2)CCC1)C(=O)NCCCO
Canonical SMILES:
OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)SC
InChI:
InChI=1S/C19H27N5O2S/c1-27-17-7-5-15(6-8-17)12-23-10-2-4-16(13-23)24-14-18(21-22-24)19(26)20-9-3-11-25/h5-8,14,16,25H,2-4,9-13H2,1H3,(H,20,26)
InChIKey:
ZCYPJSHRYFGAIG-UHFFFAOYSA-N

Cite this record

CBID:340880 http://www.chembase.cn/molecule-340880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-hydroxypropyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N-(3-hydroxypropyl)-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
Synonyms
N-(3-hydroxypropyl)-1-{1-[4-(methylthio)benzyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.722075  H Acceptors
H Donor LogD (pH = 5.5) -0.6369287 
LogD (pH = 7.4) 1.1042447  Log P 1.6871538 
Molar Refractivity 120.681 cm3 Polarizability 41.5007 Å3
Polar Surface Area 83.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.49  LOG S -4.03 
Polar Surface Area 83.28 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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