N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 736451
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCc1c(N3CC(O)CCC3)nccc1)c2
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H21N5O3/c25-14-4-2-8-24(11-14)17-13(3-1-7-20-17)10-21-18(26)12-5-6-15-16(9-12)23-19(27)22-15/h1,3,5-7,9,14,25H,2,4,8,10-11H2,(H,21,26)(H2,22,23,27)
• InChIKey: BDKMEHGQELVQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.506753
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.5247019
• LogD (pH = 7.4): 1.181469
• Log P: 1.2044903
• Molar Refractivity: 104.6712 cm^3
• Polarizability: 37.407425 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.15
• LOG S: -3.32
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 4