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

• ChemBase编号: 756886
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(CC(C(=O)N(Cc2nc(sc2)C(C)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-13(2)18-20-15(12-25-18)11-21(3)19(24)14-8-9-17(23)22(10-14)16-6-4-5-7-16/h12-14,16H,4-11H2,1-3H3
• InChIKey: OYTQAVHASVQBNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2931285
• LogD (pH = 7.4): 2.293716
• Log P: 2.2937233
• 摩尔折射率: 98.8112 cm^3
• 极化性: 38.466896 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: 1.9
• LOG S: -3.47
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5