N-(2-methyl-1H-1,3-benzodiazol-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 444430
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H21N5O/c1-13-21-16-8-7-15(11-17(16)22-13)23-19(25)24-10-3-2-6-18(24)14-5-4-9-20-12-14/h4-5,7-9,11-12,18H,2-3,6,10H2,1H3,(H,21,22)(H,23,25)
• InChIKey: ZTRXKXZWRYZNOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.75331 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.329974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2800055
• LogD (pH = 7.4): 2.1148434
• Log P: 2.1510196
• 摩尔折射率: 97.0102 cm^3

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.49