N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 447964
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCC(CC=C)(CC=C)O
• InChI: InChI=1S/C23H32N2O4/c1-4-13-23(28,14-5-2)17-24-22(27)19-8-11-21(26)25(16-19)15-12-18-6-9-20(29-3)10-7-18/h4-7,9-10,19,28H,1-2,8,11-17H2,3H3,(H,24,27)
• InChIKey: HKMAXLUZKZFIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.25358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0727396
• LogD (pH = 7.4): 2.0727396
• Log P: 2.0727398
• 摩尔折射率: 114.0787 cm^3
• 极化性: 44.13512 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10