N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 598071
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-27-17-10-14-13(21-18(25)22-14)9-15(17)23-19(26)24-8-3-2-6-16(24)12-5-4-7-20-11-12/h4-5,7,9-11,16H,2-3,6,8H2,1H3,(H,23,26)(H2,21,22,25)
• InChIKey: RKJMOHCHABDKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698512
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6876336
• LogD (pH = 7.4): 1.7552158
• Log P: 1.756189
• 摩尔折射率: 104.059 cm^3
• 极化性: 37.658245 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -1.89
• 极化表面积: 103.11 Å^2
• 可自由旋转的化学键: 3