N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 603582
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-25-16-5-3-2-4-13(16)11-22-12-14(6-9-18(22)23)19(24)21-10-15-7-8-17(20)26-15/h2-5,7-8,14H,6,9-12H2,1H3,(H,21,24)
• InChIKey: BYFNUFOCDIJVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.433419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8582177
• LogD (pH = 7.4): 2.8582177
• Log P: 2.858218
• 摩尔折射率: 101.1034 cm^3
• 极化性: 39.483734 Å^3
• 极化表面积: 58.64 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: 2.75
• LOG S: -4.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5