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

• ChemBase编号: 313909
• 分子式: C27H40N2O3
• 平均质量: 440.6181
• 单一同位素质量: 440.30389315
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2CC=CCC2)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C27H40N2O3/c1-20(2)17-26(30)28(3)25(19-21-9-8-12-24(18-21)32-4)22-13-15-29(16-14-22)27(31)23-10-6-5-7-11-23/h5-6,8-9,12,18,20,22-23,25H,7,10-11,13-17,19H2,1-4H3
• InChIKey: VQIKSHWPPLHZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• 别名: N-[1-[1-(3-cyclohexen-1-ylcarbonyl)-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): 4.2302976
• LogD (pH = 7.4): 4.2302995
• Log P: 4.2302995
• 摩尔折射率: 130.3959 cm^3
• 极化性: 50.396515 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6