1-[(4-chlorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 752774
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1ccc(s1)C
• InChI: InChI=1S/C19H21ClN2O2S/c1-13-2-8-17(25-13)10-21-19(24)15-5-9-18(23)22(12-15)11-14-3-6-16(20)7-4-14/h2-4,6-8,15H,5,9-12H2,1H3,(H,21,24)
• InChIKey: RGZVYTFDCHVNMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4957538
• LogD (pH = 7.4): 3.495754
• Log P: 3.495754
• 摩尔折射率: 100.5366 cm^3
• 极化性: 38.64203 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5