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

• ChemBase编号: 583596
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(csc1CNC(=O)C1CN(CCC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CCCC(C1)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-24-11-10-22-9-5-8-16(13-22)19(23)20-12-18-21-17(14-25-18)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-13H2,1H3,(H,20,23)
• InChIKey: CMCWFSBNPTVZFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.897593
• LogD (pH = 7.4): 0.7176211
• Log P: 2.2784536
• 摩尔折射率: 99.8906 cm^3
• 极化性: 40.162712 Å^3
• 极化表面积: 54.46 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: 2.12
• LOG S: -3.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7