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

• ChemBase编号: 580909
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CN(C(=O)CC)CCC1)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)C1CCCN(C1)C(=O)CC
• InChI: InChI=1S/C17H27N3O2S/c1-4-7-15-19-12(3)14(23-15)10-18-17(22)13-8-6-9-20(11-13)16(21)5-2/h13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: PFACKOQVOHFYHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6773983
• LogD (pH = 7.4): 1.6785809
• Log P: 1.6785959
• 摩尔折射率: 91.6982 cm^3
• 极化性: 35.435795 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: 1.73
• LOG S: -3.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6