1-{3-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 315190
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(nc(cc(n1)C)C)CCNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2nc(C)cc(n2)C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H36N4O4/c1-17-12-18(2)27-24(26-17)6-9-25-14-19-4-5-22(23(13-19)31-3)32-16-21(30)15-28-10-7-20(29)8-11-28/h4-5,12-13,20-21,25,29-30H,6-11,14-16H2,1-3H3
• InChIKey: UVTCNHXBDBPVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[4-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045733
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.1399083
• LogD (pH = 7.4): -1.8887193
• Log P: 0.6740228
• 摩尔折射率: 124.6083 cm^3
• 极化性: 48.600445 Å^3
• 极化表面积: 99.97 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: 8
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.13
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 10