N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 497453
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O/c26-20(19-23-17-8-1-2-9-18(17)24-19)22-12-15-6-5-11-25(13-15)14-16-7-3-4-10-21-16/h1-4,7-10,15H,5-6,11-14H2,(H,22,26)(H,23,24)
• InChIKey: ICLWHCDVFUIMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.850288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19258559
• LogD (pH = 7.4): 1.4429227
• Log P: 1.6492101
• 摩尔折射率: 100.5246 cm^3
• 极化性: 39.8836 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.97
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5