1-[2-hydroxy-3-(4-methoxy-2-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 362233
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC=C)C
• Canonical SMILES: C=CCN(Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O)C
• InChI: InChI=1S/C20H32N2O4/c1-4-9-21(2)13-16-12-19(25-3)5-6-20(16)26-15-18(24)14-22-10-7-17(23)8-11-22/h4-6,12,17-18,23-24H,1,7-11,13-15H2,2-3H3
• InChIKey: AGNQKOXPIKPXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[3-(2-{[allyl(methyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6361978
• LogD (pH = 7.4): -0.23084936
• Log P: 1.036919
• 摩尔折射率: 104.3957 cm^3
• 极化性: 40.778748 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.52
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10