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

• ChemBase编号: 531554
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(CC(C(=O)NCc2nc(sc2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c23-17-9-6-14(11-22(17)16-7-8-16)18(24)20-10-15-12-25-19(21-15)13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2,(H,20,24)
• InChIKey: ANIRQSTYZYPTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8389841
• LogD (pH = 7.4): 1.839092
• Log P: 1.8390934
• 摩尔折射率: 106.172 cm^3
• 极化性: 37.756752 Å^3
• 极化表面积: 62.3 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: 1.67
• LOG S: -3.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5