1-[(2-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 685674
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CCC(C(=O)N(CC#C)CC=C)C1)Cc1c(OC)cccc1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC)CC#C
• InChI: InChI=1S/C20H24N2O3/c1-4-12-21(13-5-2)20(24)17-10-11-19(23)22(15-17)14-16-8-6-7-9-18(16)25-3/h1,5-9,17H,2,10-15H2,3H3
• InChIKey: NAIFOEKXBIPECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(2-methoxybenzyl)-6-oxo-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6338315
• LogD (pH = 7.4): 1.6338316
• Log P: 1.6338316
• 摩尔折射率: 97.2758 cm^3
• 极化性: 37.13275 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7