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

• ChemBase编号: 316305
• 分子式: C29H40N2O3
• 平均质量: 464.6395
• 单一同位素质量: 464.30389315
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC(C)C)C)Cc2cc(OC)ccc2)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C29H40N2O3/c1-20(2)16-28(32)30(5)27(19-23-8-7-9-25(18-23)34-6)24-12-14-31(15-13-24)29(33)26-11-10-21(3)17-22(26)4/h7-11,17-18,20,24,27H,12-16,19H2,1-6H3
• InChIKey: YCUXIBRHEQLHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC传统名: N-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• 别名: N-[1-[1-(2,4-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: 53.22589 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: 4.54
• LOG S: -5.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6