N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 358313
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H28N4O2/c1-27(17-22-25-20-11-5-6-12-21(20)26-22)24(30)19-13-14-23(29)28(16-19)15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,25,26)
• InChIKey: QRQJRCZBUURJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.469387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5248017
• LogD (pH = 7.4): 2.647431
• Log P: 2.6492977
• 摩尔折射率: 116.2758 cm^3
• 极化性: 46.193054 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7