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

• ChemBase编号: 481494
• 分子式: C27H34N2O3S
• 平均质量: 466.63546
• 单一同位素质量: 466.22901396
• SMILES: C(=O)(c1cscc1)N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2CC=CCC2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C27H34N2O3S/c1-28(26(30)23-13-16-33-19-23)25(18-20-7-6-10-24(17-20)32-2)21-11-14-29(15-12-21)27(31)22-8-4-3-5-9-22/h3-4,6-7,10,13,16-17,19,21-22,25H,5,8-9,11-12,14-15,18H2,1-2H3
• InChIKey: GNEVZTCSYXMVTG-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-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(3-cyclohexen-1-ylcarbonyl)-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): 4.4327908
• LogD (pH = 7.4): 4.432792
• Log P: 4.432792
• 摩尔折射率: 134.3957 cm^3
• 极化性: 51.067047 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6