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6-{4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole

ChemBase ID: 322506
Molecular Formular: C21H27N5O
Molecular Mass: 365.47198
Monoisotopic Mass: 365.22156051
SMILES and InChIs

SMILES:
n1nc(cn1CC1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)CCCC
Canonical SMILES:
CCCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
InChI:
InChI=1S/C21H27N5O/c1-2-3-4-19-15-26(24-23-19)14-16-8-11-25(12-9-16)21(27)18-6-5-17-7-10-22-20(17)13-18/h5-7,10,13,15-16,22H,2-4,8-9,11-12,14H2,1H3
InChIKey:
VTPRICFFCSVVCL-UHFFFAOYSA-N

Cite this record

CBID:322506 http://www.chembase.cn/molecule-322506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
IUPAC Traditional name
6-{4-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
Synonyms
6-({4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-1H-indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.057146  H Acceptors
H Donor LogD (pH = 5.5) 3.4085062 
LogD (pH = 7.4) 3.408511  Log P 3.408511 
Molar Refractivity 118.0361 cm3 Polarizability 41.423515 Å3
Polar Surface Area 66.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.72  LOG S -4.19 
Polar Surface Area 66.81 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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