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

• ChemBase编号: 576673
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1c(c(sc1CC)CNC(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H25N3O2S/c1-3-15-19-11(2)14(23-15)10-18-16(21)12-6-8-20(9-7-12)17(22)13-4-5-13/h12-13H,3-10H2,1-2H3,(H,18,21)
• InChIKey: BLDSFOUELZBEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.311542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1561245
• LogD (pH = 7.4): 1.1573644
• Log P: 1.1573802
• 摩尔折射率: 90.0235 cm^3
• 极化性: 34.717518 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: 0.98
• LOG S: -2.48
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5