1-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperidin-4-ol

• ChemBase编号: 817987
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N1(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCC(CC1)O
• InChI: InChI=1S/C20H34N2O4/c1-15(2)21(3)13-18(24)14-26-19-6-5-16(11-20(19)25-4)12-22-9-7-17(23)8-10-22/h5-6,11,15,17-18,23-24H,7-10,12-14H2,1-4H3
• InChIKey: JVQPMORSRWEYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]piperidin-4-ol
• 别名: 1-(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxybenzyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.597266
• LogD (pH = 7.4): -1.3963404
• Log P: 1.0790522
• 摩尔折射率: 104.4004 cm^3
• 极化性: 41.02273 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.28
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7