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

• ChemBase编号: 344107
• 分子式: C29H40N2O3
• 平均质量: 464.6395
• 单一同位素质量: 464.30389315
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C29H40N2O3/c1-20(2)16-28(32)30(5)27(19-23-8-7-9-26(18-23)34-6)24-12-14-31(15-13-24)29(33)25-11-10-21(3)22(4)17-25/h7-11,17-18,20,24,27H,12-16,19H2,1-6H3
• InChIKey: WDVBEGXPVNCUIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3597355
• LogD (pH = 7.4): 5.359736
• Log P: 5.359736
• 摩尔折射率: 138.83 cm^3
• 极化性: 53.22488 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6