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

• ChemBase编号: 636790
• 分子式: C15H24ClN3OS
• 平均质量: 329.88856
• 单一同位素质量: 329.13286108
• SMILES: s1c(c(nc1CCNC(=O)C1CCN(CC1)C(C)C)C)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H24ClN3OS/c1-10(2)19-8-5-12(6-9-19)15(20)17-7-4-13-18-11(3)14(16)21-13/h10,12H,4-9H2,1-3H3,(H,17,20)
• InChIKey: CPPWCIQYWGGRKI-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-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.761229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3261378
• LogD (pH = 7.4): -0.009659186
• Log P: 2.0482523
• 摩尔折射率: 86.6599 cm^3
• 极化性: 34.092392 Å^3
• 极化表面积: 45.23 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: 2.67
• LOG S: -3.89
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5