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

• ChemBase编号: 391383
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-14-7-9-17(26-14)11-21-20(24)16-8-10-19(23)22(13-16)12-15-5-3-4-6-18(15)25-2/h3-7,9,16H,8,10-13H2,1-2H3,(H,21,24)
• InChIKey: QWZYLMXOSDJZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7340379
• LogD (pH = 7.4): 2.734038
• Log P: 2.734038
• 摩尔折射率: 102.195 cm^3
• 极化性: 39.28297 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: 2.5
• LOG S: -4.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5