1-[(4-chlorophenyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 330471
• 分子式: C20H24ClN3O2S
• 平均质量: 405.94146
• 单一同位素质量: 405.1277757
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(c(s1)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H24ClN3O2S/c1-13-14(2)27-18(23-13)9-10-22-20(26)16-5-8-19(25)24(12-16)11-15-3-6-17(21)7-4-15/h3-4,6-7,16H,5,8-12H2,1-2H3,(H,22,26)
• InChIKey: QPFXUUFWMYYBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.824805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6820452
• LogD (pH = 7.4): 2.6832
• Log P: 2.6832147
• 摩尔折射率: 107.473 cm^3
• 极化性: 41.380505 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6