1-acetyl-N-[(2-methylphenyl)(thiophen-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 713744
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N(C(c1sccc1)c1c(C)cccc1)C(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NC(c1ccccc1C)c1cccs1
• InChI: InChI=1S/C20H24N2O2S/c1-14-6-3-4-7-17(14)19(18-8-5-13-25-18)21-20(24)16-9-11-22(12-10-16)15(2)23/h3-8,13,16,19H,9-12H2,1-2H3,(H,21,24)
• InChIKey: JVIWJLUHYIXLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(2-methylphenyl)(thiophen-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(2-methylphenyl)(thiophen-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(2-methylphenyl)(2-thienyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.028091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8419237
• LogD (pH = 7.4): 2.841923
• Log P: 2.841924
• 摩尔折射率: 100.1866 cm^3
• 极化性: 38.595425 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4