N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 414814
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: N1(CC(C(=O)NCCc2sc(c(n2)C)Cl)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H24ClN3O2S/c1-11-16(18)24-14(20-11)8-9-19-17(23)12-6-7-15(22)21(10-12)13-4-2-3-5-13/h12-13H,2-10H2,1H3,(H,19,23)
• InChIKey: IQLJVMISFGXFAR-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-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.643829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8335513
• LogD (pH = 7.4): 1.8335782
• Log P: 1.8335786
• 摩尔折射率: 93.3772 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: 2.31
• LOG S: -3.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5