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

• ChemBase编号: 551850
• 分子式: C14H20ClN3O2S
• 平均质量: 329.8455
• 单一同位素质量: 329.09647558
• SMILES: s1c(c(nc1CCNC(=O)C1CN(C(=O)CC1)CC)C)Cl
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H20ClN3O2S/c1-3-18-8-10(4-5-12(18)19)14(20)16-7-6-11-17-9(2)13(15)21-11/h10H,3-8H2,1-2H3,(H,16,20)
• InChIKey: MGNIUOGUJVDRIB-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-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.504792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8356576
• LogD (pH = 7.4): 0.83568436
• Log P: 0.8356847
• 摩尔折射率: 81.7126 cm^3
• 极化性: 32.010567 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: 1.34
• LOG S: -2.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5