1-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 764067
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(CN(C(C)C)C)c1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(C(C)C)C
• InChI: InChI=1S/C20H34N2O3/c1-16(2)21(3)13-17-8-9-19(24-4)20(12-17)25-15-18(23)14-22-10-6-5-7-11-22/h8-9,12,16,18,23H,5-7,10-11,13-15H2,1-4H3
• InChIKey: PBVKKBSRMJMXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6860645
• LogD (pH = 7.4): -0.46333992
• Log P: 2.6113586
• 摩尔折射率: 102.8181 cm^3
• 极化性: 40.40574 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -1.69
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7