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

• ChemBase编号: 411924
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: c1(ncc(s1)CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2S/c28-21-10-9-18(16-27(21)13-11-19-8-4-5-12-24-19)22(29)25-14-20-15-26-23(30-20)17-6-2-1-3-7-17/h1-8,12,15,18H,9-11,13-14,16H2,(H,25,29)
• InChIKey: MUILYNAAYQVOGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2055805
• LogD (pH = 7.4): 2.2491944
• Log P: 2.2497818
• 摩尔折射率: 125.9 cm^3
• 极化性: 45.334835 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: 1.75
• LOG S: -4.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7