1-cyclobutanecarbonyl-N-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 562985
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1c(sc(c1C)C)CNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-11-12(2)23-15(19-11)10-18-16(21)13-6-8-20(9-7-13)17(22)14-4-3-5-14/h13-14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: RBAAPBNPDBSYPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3643348
• LogD (pH = 7.4): 1.3649284
• Log P: 1.3649361
• 摩尔折射率: 90.1561 cm^3
• 极化性: 34.719513 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.21
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4