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

• ChemBase编号: 409930
• 分子式: C30H42N2O3
• 平均质量: 478.66608
• 单一同位素质量: 478.31954321
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C30H42N2O3/c1-22(2)19-30(34)31(4)28(21-25-7-6-8-27(20-25)35-5)26-15-17-32(18-16-26)29(33)14-13-24-11-9-23(3)10-12-24/h6-12,20,22,26,28H,13-19,21H2,1-5H3
• InChIKey: MBNKZSPOFJYYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}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): 5.271048
• LogD (pH = 7.4): 5.2710485
• Log P: 5.2710485
• 摩尔折射率: 142.4412 cm^3
• 极化性: 55.367767 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8