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

• ChemBase编号: 822848
• 分子式: C21H36N2O5
• 平均质量: 396.52094
• 单一同位素质量: 396.26242226
• SMILES: N1(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C21H36N2O5/c1-16(2)22(3)13-18(25)14-28-20-11-17(5-6-19(20)27-4)12-23-9-7-21(26,15-24)8-10-23/h5-6,11,16,18,24-26H,7-10,12-15H2,1-4H3
• InChIKey: TYGDITIDQDCJAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.621515
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.1607633
• LogD (pH = 7.4): -2.0095222
• Log P: 0.3127189
• 摩尔折射率: 110.5823 cm^3
• 极化性: 43.491013 Å^3
• 极化表面积: 85.63 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: 7
• 质子供体: 3
• Log P: 0.24
• LOG S: -1.29
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 10