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

• ChemBase编号: 835336
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: n1c(csc1CNC(=O)C1CN(C(=O)COC)CCC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c1-25-12-18(23)22-9-5-8-15(11-22)19(24)20-10-17-21-16(13-26-17)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,20,24)
• InChIKey: RNXWHSLZLHTWHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3781834
• LogD (pH = 7.4): 1.3782014
• Log P: 1.3782018
• 摩尔折射率: 99.5717 cm^3
• 极化性: 39.85028 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6