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

• ChemBase编号: 409061
• 分子式: C26H42N2O3
• 平均质量: 430.62328
• 单一同位素质量: 430.31954321
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCC(C)C)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)CCC(C)C
• InChI: InChI=1S/C26H42N2O3/c1-19(2)10-11-25(29)28-14-12-22(13-15-28)24(27(5)26(30)16-20(3)4)18-21-8-7-9-23(17-21)31-6/h7-9,17,19-20,22,24H,10-16,18H2,1-6H3
• InChIKey: NOYVQUUGILXQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(4-methylpentanoyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(4-methylpentanoyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(4-methylpentanoyl)-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): 4.35541
• LogD (pH = 7.4): 4.355411
• Log P: 4.355411
• 摩尔折射率: 126.4546 cm^3
• 极化性: 49.52447 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7