1-cyclopropyl-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 555657
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(CC(C(=O)NCc2c(ncs2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c23-17-9-6-14(11-22(17)15-7-8-15)19(24)20-10-16-18(21-12-25-16)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,20,24)
• InChIKey: QPBBRUHQCSJBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.898336
• LogD (pH = 7.4): 1.898366
• Log P: 1.8983665
• 摩尔折射率: 96.1409 cm^3
• 极化性: 38.42279 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: 1.37
• LOG S: -4.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5