3-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 433404
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C22H32N4O/c1-4-19-16-22(24-17(2)23-19)26-14-10-20(11-15-26)25(3)13-12-21(27)18-8-6-5-7-9-18/h5-9,16,20-21,27H,4,10-15H2,1-3H3
• InChIKey: JJUMVOWFDVXMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.443505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3973365
• LogD (pH = 7.4): 1.1697791
• Log P: 3.4350247
• 摩尔折射率: 112.1988 cm^3
• 极化性: 42.633793 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7