1-(5-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 610516
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: N1(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CCC(CC1)(CO)C
• Canonical SMILES: OCC1(C)CCN(CC1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C22H38N2O4/c1-17(2)23(4)14-19(26)15-28-21-12-18(6-7-20(21)27-5)13-24-10-8-22(3,16-25)9-11-24/h6-7,12,17,19,25-26H,8-11,13-16H2,1-5H3
• InChIKey: DUGSRWYBHDUMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(5-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.040792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.15687
• LogD (pH = 7.4): -0.93660104
• Log P: 1.9176538
• 摩尔折射率: 113.6165 cm^3
• 极化性: 44.70553 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: 2.05
• LOG S: -2.82
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10