N-{1-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide

• ChemBase编号: 510761
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3cc(OC)ccc3)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C27H35N3O5/c1-29(26(31)20-8-9-20)23(17-18-6-5-7-21(16-18)33-2)19-12-14-30(15-13-19)27(32)22-10-11-24(34-3)28-25(22)35-4/h5-7,10-11,16,19-20,23H,8-9,12-15,17H2,1-4H3
• InChIKey: GXGWOUMLXJCXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-{1-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide
• 别名: N-[1-{1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3364623
• LogD (pH = 7.4): 3.3364658
• Log P: 3.3364658
• 摩尔折射率: 133.7668 cm^3
• 极化性: 51.28898 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.83
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6