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

• ChemBase编号: 461377
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)CC1)C1CCCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H28N4O2S/c24-17-8-7-14(12-23(17)16-5-1-2-6-16)18(25)20-11-15-13-26-19(21-15)22-9-3-4-10-22/h13-14,16H,1-12H2,(H,20,25)
• InChIKey: ROGZYSWODOSDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.901173
• LogD (pH = 7.4): 1.901547
• Log P: 1.9015518
• 摩尔折射率: 101.7153 cm^3
• 极化性: 38.973297 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.37
• LOG S: -2.26
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5