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

• ChemBase编号: 531825
• 分子式: C15H24ClN3OS
• 平均质量: 329.88856
• 单一同位素质量: 329.13286108
• SMILES: s1c(c(nc1CCNC(=O)C1(CN(CCC1)CC)C)C)Cl
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H24ClN3OS/c1-4-19-9-5-7-15(3,10-19)14(20)17-8-6-12-18-11(2)13(16)21-12/h4-10H2,1-3H3,(H,17,20)
• InChIKey: VWKFKTVYWZWJOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 45.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.691283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0870008
• LogD (pH = 7.4): 0.018520102
• Log P: 2.343599
• 摩尔折射率: 86.5881 cm^3
• 极化性: 34.092392 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5