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

• ChemBase编号: 383867
• 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(Cc2nc(cs2)C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C19H22ClN3O2S/c1-13-12-26-17(21-13)11-22(2)19(25)15-5-8-18(24)23(10-15)9-14-3-6-16(20)7-4-14/h3-4,6-7,12,15H,5,8-11H2,1-2H3
• InChIKey: UDHCCNQOHXBVOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0238707
• LogD (pH = 7.4): 2.0240154
• Log P: 2.0240173
• 摩尔折射率: 102.614 cm^3
• 极化性: 39.625008 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.17
• LOG S: -3.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5