1-ethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 663065
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CN(C(=O)CC1)CC)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C16H25N3O2S/c1-4-6-14-18-11(3)13(22-14)9-17-16(21)12-7-8-15(20)19(5-2)10-12/h12H,4-10H2,1-3H3,(H,17,21)
• InChIKey: ZFHPPNYTPCMJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.337114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.154876
• LogD (pH = 7.4): 1.1560584
• Log P: 1.1560736
• 摩尔折射率: 87.1742 cm^3
• 极化性: 33.601643 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.66
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6