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

• ChemBase编号: 688301
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCC(CO)(C)C)OC
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OCC(CN1CCCCC1)O)OC)(C)C
• InChI: InChI=1S/C21H36N2O4/c1-21(2,16-24)15-22-12-17-7-8-19(26-3)20(11-17)27-14-18(25)13-23-9-5-4-6-10-23/h7-8,11,18,22,24-25H,4-6,9-10,12-16H2,1-3H3
• InChIKey: RGGGGEJNZQTPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• 别名: 3-({3-[2-hydroxy-3-(1-piperidinyl)propoxy]-4-methoxybenzyl}amino)-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.038428
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.362127
• LogD (pH = 7.4): -1.3856767
• Log P: 1.7964607
• 摩尔折射率: 108.273 cm^3
• 极化性: 42.863945 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.18
• LOG S: -1.9
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10