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

• ChemBase编号: 566011
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(C(=O)CC)CCC1)CC
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C16H25N3O2S/c1-4-13-14(22-11(3)18-13)9-17-16(21)12-7-6-8-19(10-12)15(20)5-2/h12H,4-10H2,1-3H3,(H,17,21)
• InChIKey: UVCUUHMNGXIKQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2326605
• LogD (pH = 7.4): 1.23401
• Log P: 1.2340273
• 摩尔折射率: 87.0972 cm^3
• 极化性: 33.601444 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5