N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 558633
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1c(c(sc1CCCNC(=O)C1CN(C(=O)CC)CCC1)C)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H27N3O2S/c1-4-16(21)20-10-6-7-14(11-20)17(22)18-9-5-8-15-19-12(2)13(3)23-15/h14H,4-11H2,1-3H3,(H,18,22)
• InChIKey: WGCNQSWEWQBOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.622243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.521451
• LogD (pH = 7.4): 1.5226729
• Log P: 1.5226885
• 摩尔折射率: 92.0832 cm^3
• 极化性: 35.4376 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6