N-benzyl-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 390825
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-20-10-7-17(8-11-20)13-14-24-16-19(9-12-21(24)25)22(26)23-15-18-5-3-2-4-6-18/h2-8,10-11,19H,9,12-16H2,1H3,(H,23,26)
• InChIKey: BYJRHNVCMUMHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-benzyl-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.504709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4639568
• LogD (pH = 7.4): 2.463957
• Log P: 2.463957
• 摩尔折射率: 105.0038 cm^3
• 极化性: 40.697636 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6