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

• ChemBase编号: 497999
• 分子式: C15H22ClN3O2S
• 平均质量: 343.87208
• 单一同位素质量: 343.11212564
• SMILES: s1c(c(nc1CCNC(=O)C1CN(C(=O)CC)CCC1)C)Cl
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H22ClN3O2S/c1-3-13(20)19-8-4-5-11(9-19)15(21)17-7-6-12-18-10(2)14(16)22-12/h11H,3-9H2,1-2H3,(H,17,21)
• InChIKey: WHCQBBTVFVTWQF-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-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.587651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3581799
• LogD (pH = 7.4): 1.3582067
• Log P: 1.3582071
• 摩尔折射率: 86.2366 cm^3
• 极化性: 33.837257 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: 1.78
• LOG S: -3.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5