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4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

ChemBase ID: 470456
Molecular Formular: C20H24N4O3S
Molecular Mass: 400.49456
Monoisotopic Mass: 400.15691165
SMILES and InChIs

SMILES:
n1nc(c(s1)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
Canonical SMILES:
O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1snnc1C)C1CC1
InChI:
InChI=1S/C20H24N4O3S/c1-13-18(28-23-22-13)12-21-19(25)14-4-6-16(7-5-14)27-17-8-10-24(11-9-17)20(26)15-2-3-15/h4-7,15,17H,2-3,8-12H2,1H3,(H,21,25)
InChIKey:
LQKOIWOEVDDOEN-UHFFFAOYSA-N

Cite this record

CBID:470456 http://www.chembase.cn/molecule-470456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
IUPAC Traditional name
4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
Synonyms
4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

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 14.749041  H Acceptors
H Donor LogD (pH = 5.5) 1.5004066 
LogD (pH = 7.4) 1.5004079  Log P 1.5004079 
Molar Refractivity 106.904 cm3 Polarizability 40.349636 Å3
Polar Surface Area 84.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -4.08 
Polar Surface Area 84.42 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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