1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 363690
• 分子式: C19H22ClN3O2S
• 平均质量: 391.91488
• 单一同位素质量: 391.11212564
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccs2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C19H22ClN3O2S/c1-22(13-17-21-9-11-26-17)19(25)15-4-7-18(24)23(12-15)10-8-14-2-5-16(20)6-3-14/h2-3,5-6,9,11,15H,4,7-8,10,12-13H2,1H3
• InChIKey: AHIUSXUKRPSCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1811144
• LogD (pH = 7.4): 2.181306
• Log P: 2.1813083
• 摩尔折射率: 102.7775 cm^3
• 极化性: 39.70831 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.05
• LOG S: -3.22
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6