N-methyl-6-oxo-1-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 378874
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C1(C(=O)N(Cc2nccs2)C)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-22(15-18-21-11-13-26-18)20(25)17-9-10-19(24)23(14-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,13,17H,5,8-10,12,14-15H2,1H3
• InChIKey: TWYRNJZCFAACKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0216384
• LogD (pH = 7.4): 2.0218298
• Log P: 2.0218322
• 摩尔折射率: 102.5737 cm^3
• 极化性: 39.649845 Å^3
• 极化表面积: 53.51 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: 1.72
• LOG S: -2.91
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7