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

• ChemBase编号: 689286
• 分子式: C15H22ClN3O3S
• 平均质量: 359.87148
• 单一同位素质量: 359.10704026
• SMILES: s1c(c(nc1CCNC(=O)C1CN(C(=O)COC)CCC1)C)Cl
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H22ClN3O3S/c1-10-14(16)23-12(18-10)5-6-17-15(21)11-4-3-7-19(8-11)13(20)9-22-2/h11H,3-9H2,1-2H3,(H,17,21)
• InChIKey: VJIKMLFFBPVRLR-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-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.528451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48352265
• LogD (pH = 7.4): 0.48354936
• Log P: 0.4835497
• 摩尔折射率: 88.0631 cm^3
• 极化性: 34.57879 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6