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

• ChemBase编号: 476219
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)Cc1c(F)cccc1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F)(CC=C)O
• InChI: InChI=1S/C21H27FN2O3/c1-3-11-21(27,12-4-2)15-23-20(26)17-9-10-19(25)24(14-17)13-16-7-5-6-8-18(16)22/h3-8,17,27H,1-2,9-15H2,(H,23,26)
• InChIKey: IXBKYWPAWFGILD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0844514
• LogD (pH = 7.4): 2.0844517
• Log P: 2.0844517
• 摩尔折射率: 103.0769 cm^3
• 极化性: 39.443813 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9