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

• ChemBase编号: 764167
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: n1c(scc1CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-31-22-10-7-18(8-11-22)13-14-28-16-20(9-12-23(28)29)24(30)26-15-21-17-32-25(27-21)19-5-3-2-4-6-19/h2-8,10-11,17,20H,9,12-16H2,1H3,(H,26,30)
• InChIKey: DZHGDPOVZIHYOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2288828
• LogD (pH = 7.4): 3.2289906
• Log P: 3.228992
• 摩尔折射率: 134.7916 cm^3
• 极化性: 48.748516 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7