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

• ChemBase编号: 388123
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(CC(C(=O)NCCc2ccc(cc2)OC)CCC1=O)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H28N2O3/c1-25-18-9-6-15(7-10-18)12-13-21-20(24)16-8-11-19(23)22(14-16)17-4-2-3-5-17/h6-7,9-10,16-17H,2-5,8,11-14H2,1H3,(H,21,24)
• InChIKey: BSZLRWWYDWWNNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.69491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0941854
• LogD (pH = 7.4): 2.0941858
• Log P: 2.0941858
• 摩尔折射率: 96.8044 cm^3
• 极化性: 37.746075 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: 2.44
• LOG S: -3.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5