N-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 767917
• 分子式: C26H27ClN2O2S
• 平均质量: 467.02278
• 单一同位素质量: 466.14817679
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc(Cl)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H27ClN2O2S/c1-28(25(30)22-12-15-32-18-22)24(16-19-6-3-2-4-7-19)20-10-13-29(14-11-20)26(31)21-8-5-9-23(27)17-21/h2-9,12,15,17-18,20,24H,10-11,13-14,16H2,1H3
• InChIKey: XRUFEWISXNSRCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2971015
• LogD (pH = 7.4): 5.297102
• Log P: 5.297102
• 摩尔折射率: 131.089 cm^3
• 极化性: 49.7149 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6