N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 501201
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C1(C(=O)N(Cc2nc(sc2)C)C)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c1-16-22-19(15-27-16)14-23(2)21(26)18-10-11-20(25)24(13-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3
• InChIKey: SJHOHYWTNMWODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1522198
• LogD (pH = 7.4): 2.1531901
• Log P: 2.1532025
• 摩尔折射率: 107.1652 cm^3
• 极化性: 41.405113 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: 2.21
• LOG S: -3.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7