N-[(2-methylphenyl)methyl]-6-oxo-N,1-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 635555
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1(C(=O)N(Cc2c(C)cccc2)CC=C)CN(C(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CC=C)Cc1ccccc1C
• InChI: InChI=1S/C20H26N2O2/c1-4-12-21-15-18(10-11-19(21)23)20(24)22(13-5-2)14-17-9-7-6-8-16(17)3/h4-9,18H,1-2,10-15H2,3H3
• InChIKey: LIURXXOIZRDKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-6-oxo-N,1-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-6-oxo-N,1-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,1-diallyl-N-(2-methylbenzyl)-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8080904
• LogD (pH = 7.4): 2.8080912
• Log P: 2.8080912
• 摩尔折射率: 97.4363 cm^3
• 极化性: 37.239418 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.05
• 极化表面积: 40.62 Å^2