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

• ChemBase编号: 708029
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)(CC=C)O
• InChI: InChI=1S/C21H27ClN2O3/c1-3-11-21(27,12-4-2)15-23-20(26)17-7-10-19(25)24(14-17)13-16-5-8-18(22)9-6-16/h3-6,8-9,17,27H,1-2,7,10-15H2,(H,23,26)
• InChIKey: DTCUUXJSQWMECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5457942
• LogD (pH = 7.4): 2.5457945
• Log P: 2.5457945
• 摩尔折射率: 107.6653 cm^3
• 极化性: 41.64399 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: 2.75
• LOG S: -3.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9