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

• ChemBase编号: 480289
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC)(CC=C)O
• InChI: InChI=1S/C22H30N2O4/c1-4-11-22(27,12-5-2)16-23-21(26)18-9-10-20(25)24(15-18)14-17-7-6-8-19(13-17)28-3/h4-8,13,18,27H,1-2,9-12,14-16H2,3H3,(H,23,26)
• InChIKey: NAZRSKUUTLAGBF-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-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.244339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7840784
• LogD (pH = 7.4): 1.7840785
• Log P: 1.7840785
• 摩尔折射率: 109.3237 cm^3
• 极化性: 42.292797 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.9
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9