N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide

• ChemBase编号: 395106
• 分子式: C29H40N2O3S
• 平均质量: 496.7045
• 单一同位素质量: 496.27596415
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C29H40N2O3S/c1-20(2)16-28(32)30(3)26(18-21-8-7-9-23(17-21)34-4)22-12-14-31(15-13-22)29(33)25-19-35-27-11-6-5-10-24(25)27/h7-9,17,19-20,22,26H,5-6,10-16,18H2,1-4H3
• InChIKey: CKANYLHVKBQLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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): 5.698028
• LogD (pH = 7.4): 5.6980286
• Log P: 5.6980286
• 摩尔折射率: 143.2737 cm^3
• 极化性: 54.826485 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: 4.89
• LOG S: -6.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6