4-[(2R)-3-hydroxy-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl]phenol

• ChemBase编号: 326239
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N[C@H](Cc2ccc(cc2)O)CO)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N[C@H](Cc1ccc(cc1)O)CO)C
• InChI: InChI=1S/C22H32N4O2/c1-3-4-18-14-23-16(2)24-22(18)26-11-9-19(10-12-26)25-20(15-27)13-17-5-7-21(28)8-6-17/h5-8,14,19-20,25,27-28H,3-4,9-13,15H2,1-2H3/t20-/m1/s1
• InChIKey: FUWKMYFKFMSXHR-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-3-hydroxy-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl]phenol
• IUPAC传统名: 4-[(2R)-3-hydroxy-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl]phenol
• 别名: 4-((2R)-3-hydroxy-2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl)phenol

理论计算性质

JChem

• Acid pKa: 10.359978
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5146246
• LogD (pH = 7.4): 1.1811345
• Log P: 3.0627124
• 摩尔折射率: 113.7994 cm^3
• 极化性: 43.155827 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 3
• Log P: 2.37
• LOG S: -2.44
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8