6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 349805
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ncs2)c2ccccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C23H24N4O2S/c28-21-10-9-18(15-27(21)13-11-19-8-4-5-12-24-19)23(29)25-14-20-22(26-16-30-20)17-6-2-1-3-7-17/h1-8,12,16,18H,9-11,13-15H2,(H,25,29)
• InChIKey: HQHJAJNDHMORLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.081485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.214084
• LogD (pH = 7.4): 2.2575023
• Log P: 2.2580872
• 摩尔折射率: 115.5626 cm^3
• 极化性: 46.004124 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -5.01
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7