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

• ChemBase编号: 740545
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(sc2)C(C)C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H26N4O2S/c1-14(2)19-22-17(13-27-19)11-23(3)20(26)15-7-8-18(25)24(10-15)12-16-6-4-5-9-21-16/h4-6,9,13-15H,7-8,10-12H2,1-3H3
• InChIKey: IURUCRPYBKWUDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5090133
• LogD (pH = 7.4): 1.5270591
• Log P: 1.5272942
• 摩尔折射率: 104.3315 cm^3
• 极化性: 40.52172 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.24
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6