1-cyclopentyl-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 444316
• 分子式: C20H25N3O2S2
• 平均质量: 403.5614
• 单一同位素质量: 403.13881906
• SMILES: N1(CC(C(=O)N(Cc2nc(sc2)c2sccc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H25N3O2S2/c1-22(12-15-13-27-19(21-15)17-7-4-10-26-17)20(25)14-8-9-18(24)23(11-14)16-5-2-3-6-16/h4,7,10,13-14,16H,2-3,5-6,8-9,11-12H2,1H3
• InChIKey: YUIJABZCXIFRCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7290285
• LogD (pH = 7.4): 2.7290545
• Log P: 2.729055
• 摩尔折射率: 117.1606 cm^3
• 极化性: 41.977978 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5