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

• ChemBase编号: 576729
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: s1c(c(nc1CCNC(=O)C1CCN(C(=O)C2CCC2)CC1)C)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H24ClN3O2S/c1-11-15(18)24-14(20-11)5-8-19-16(22)12-6-9-21(10-7-12)17(23)13-3-2-4-13/h12-13H,2-10H2,1H3,(H,19,22)
• InChIKey: YQRNEGUHTWUGBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.663252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7261012
• LogD (pH = 7.4): 1.7261283
• Log P: 1.7261287
• 摩尔折射率: 93.7639 cm^3
• 极化性: 36.78193 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: 2.13
• LOG S: -3.72
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5