1-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]azepane-2-carboxamide

• ChemBase编号: 672479
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(C1N(C)CCCCC1)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)C1CCCCCN1C
• InChI: InChI=1S/C20H31N3O/c1-16-7-6-8-18(15-16)23-13-10-17(11-14-23)21-20(24)19-9-4-3-5-12-22(19)2/h6-8,15,17,19H,3-5,9-14H2,1-2H3,(H,21,24)
• InChIKey: RVEVPEZEGTXNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(3-methylphenyl)piperidin-4-yl]azepane-2-carboxamide
• 别名: 1-methyl-N-[1-(3-methylphenyl)-4-piperidinyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.858895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12285212
• LogD (pH = 7.4): 2.1773553
• Log P: 3.023125
• 摩尔折射率: 100.2707 cm^3
• 极化性: 38.460384 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3