4-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)phenol

• ChemBase编号: 315684
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(N2CCC(NCc3ccc(cc3)O)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1ccc(cc1)O
• InChI: InChI=1S/C19H26N4O/c1-2-3-16-13-20-14-22-19(16)23-10-8-17(9-11-23)21-12-15-4-6-18(24)7-5-15/h4-7,13-14,17,21,24H,2-3,8-12H2,1H3
• InChIKey: WUSPSTDJQJFWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.079523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.104217954
• LogD (pH = 7.4): 1.0530521
• Log P: 2.4222832
• 摩尔折射率: 98.4575 cm^3
• 极化性: 37.16732 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -2.2
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6