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

• ChemBase编号: 736451
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.506753
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5247019
• LogD (pH = 7.4): 1.181469
• Log P: 1.2044903
• 摩尔折射率: 104.6712 cm^3
• 极化性: 37.407425 Å^3
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 4