N-{1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 560590
• 分子式: C28H38N2O3S
• 平均质量: 482.67792
• 单一同位素质量: 482.26031409
• SMILES: C(=O)(c1cscc1)N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CC2CCCCC2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cscc1)C)C1CCN(CC1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C28H38N2O3S/c1-29(28(32)24-13-16-34-20-24)26(18-22-9-6-10-25(17-22)33-2)23-11-14-30(15-12-23)27(31)19-21-7-4-3-5-8-21/h6,9-10,13,16-17,20-21,23,26H,3-5,7-8,11-12,14-15,18-19H2,1-2H3
• InChIKey: PUPVROBYJYKTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(cyclohexylacetyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9833145
• LogD (pH = 7.4): 4.983315
• Log P: 4.9833155
• 摩尔折射率: 137.8542 cm^3
• 极化性: 53.149868 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: 4.1
• LOG S: -5.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7