1-(dimethylamino)-3-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 784792
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1c(C2CCN(Cc3ccc(OCC(CN(C)C)O)cc3)CC2)ccnc1C
• Canonical SMILES: CN(CC(COc1ccc(cc1)CN1CCC(CC1)c1ccnc(n1)C)O)C
• InChI: InChI=1S/C22H32N4O2/c1-17-23-11-8-22(24-17)19-9-12-26(13-10-19)14-18-4-6-21(7-5-18)28-16-20(27)15-25(2)3/h4-8,11,19-20,27H,9-10,12-16H2,1-3H3
• InChIKey: VYGYDJXWTBJYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.08027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.895486
• LogD (pH = 7.4): -0.3681327
• Log P: 2.0790257
• 摩尔折射率: 112.7219 cm^3
• 极化性: 43.695488 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.68
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8