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

• ChemBase编号: 708898
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(c(sc1C)CNC(=O)C1(CN(CCC1)CC)C)CC
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C16H27N3OS/c1-5-13-14(21-12(3)18-13)10-17-15(20)16(4)8-7-9-19(6-2)11-16/h5-11H2,1-4H3,(H,17,20)
• InChIKey: LCRIMRVIAWWCQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.491266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2020761
• LogD (pH = 7.4): -0.045778636
• Log P: 2.2194192
• 摩尔折射率: 87.4487 cm^3
• 极化性: 33.884594 Å^3
• 极化表面积: 45.23 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: 2.33
• LOG S: -3.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5