methyl 1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 675306
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: C(=O)(CN1CCC(C(=O)OC)CC1)N(CC=C)CC=C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C15H24N2O3/c1-4-8-17(9-5-2)14(18)12-16-10-6-13(7-11-16)15(19)20-3/h4-5,13H,1-2,6-12H2,3H3
• InChIKey: XOKVBBSPPSMXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-[2-(diallylamino)-2-oxoethyl]piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62037927
• LogD (pH = 7.4): 0.81193054
• Log P: 0.99006665
• 摩尔折射率: 79.1647 cm^3
• 极化性: 30.64874 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8