2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethan-1-ol

• ChemBase编号: 578889
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(ncc1CCC)C)N1CCC(NCC(c2ccccc2)O)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCC(c1ccccc1)O)C
• InChI: InChI=1S/C21H30N4O/c1-3-7-18-14-22-16(2)24-21(18)25-12-10-19(11-13-25)23-15-20(26)17-8-5-4-6-9-17/h4-6,8-9,14,19-20,23,26H,3,7,10-13,15H2,1-2H3
• InChIKey: KULVDEOBPOKCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethanol
• 别名: 2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.120317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48526925
• LogD (pH = 7.4): 1.3273467
• Log P: 3.444601
• 摩尔折射率: 107.0635 cm^3
• 极化性: 40.790794 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.8
• LOG S: -3.17
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7