N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide

• ChemBase编号: 337918
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(C(N(C(=O)CC(C)C)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-20(2)16-28(33)31(3)27(18-21-8-7-10-24(17-21)35-4)22-12-14-32(15-13-22)29(34)26-19-23-9-5-6-11-25(23)30-26/h5-11,17,19-20,22,27,30H,12-16,18H2,1-4H3
• InChIKey: VGWYTHJPOBQVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC传统名: N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• 别名: N-[1-[1-(1H-indol-2-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 12.330152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.351656
• LogD (pH = 7.4): 4.3516517
• Log P: 4.3516564
• 摩尔折射率: 139.7116 cm^3
• 极化性: 54.918236 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.09
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6