methyl 1-[3-(4-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate

• ChemBase编号: 430450
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CN(CC=C)CC=C)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN(CC=C)CC=C)O
• InChI: InChI=1S/C23H34N2O4/c1-4-12-24(13-5-2)16-19-6-8-22(9-7-19)29-18-21(26)17-25-14-10-20(11-15-25)23(27)28-3/h4-9,20-21,26H,1-2,10-18H2,3H3
• InChIKey: CGCWFSLDFKAWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(4-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[3-(4-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate
• 别名: methyl 1-(3-{4-[(diallylamino)methyl]phenoxy}-2-hydroxypropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.111663
• LogD (pH = 7.4): 1.40755
• Log P: 2.8267853
• 摩尔折射率: 116.5219 cm^3
• 极化性: 45.534115 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.03
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 12