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

• ChemBase编号: 363539
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N(C(c1scnc1)C)C)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C)c1scnc1
• InChI: InChI=1S/C18H27N3O2S/c1-13(16-11-19-12-24-16)20(2)17(22)15-7-9-21(10-8-15)18(23)14-5-3-4-6-14/h11-15H,3-10H2,1-2H3
• InChIKey: KTUBOGDSZWWXEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7317303
• LogD (pH = 7.4): 1.731797
• Log P: 1.7317978
• 摩尔折射率: 94.8819 cm^3
• 极化性: 36.71258 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4