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

• ChemBase编号: 833650
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(cs2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1scc(n1)C
• InChI: InChI=1S/C18H20ClN3O2S/c1-12-11-25-16(21-12)8-20-18(24)14-4-7-17(23)22(10-14)9-13-2-5-15(19)6-3-13/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,20,24)
• InChIKey: KQJRSHFTPQCBNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.773118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8001928
• LogD (pH = 7.4): 1.8003377
• Log P: 1.8003411
• 摩尔折射率: 97.7173 cm^3
• 极化性: 37.792587 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: 1.99
• LOG S: -4.09
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5