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

• ChemBase编号: 490786
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(C(=O)NCCC2CCCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCC1CCCC1
• InChI: InChI=1S/C22H32N2O3/c1-27-20-9-6-18(7-10-20)13-15-24-16-19(8-11-21(24)25)22(26)23-14-12-17-4-2-3-5-17/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,23,26)
• InChIKey: WHTKSYBYCJDSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.806797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7758133
• LogD (pH = 7.4): 2.7758133
• Log P: 2.7758133
• 摩尔折射率: 106.2132 cm^3
• 极化性: 41.426884 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7