[1-(6-aminopyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 780104
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(N2CCC(Cc3ccc(cc3)OC)(CC2)CO)cc(ncn1)N
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc(c1)N)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O2/c1-24-15-4-2-14(3-5-15)11-18(12-23)6-8-22(9-7-18)17-10-16(19)20-13-21-17/h2-5,10,13,23H,6-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: UFKHEFKSVJSOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-aminopyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(6-aminopyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(6-aminopyrimidin-4-yl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.55547905
• LogD (pH = 7.4): 1.8774445
• Log P: 2.095131
• 摩尔折射率: 96.5779 cm^3
• 极化性: 35.628048 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.33
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5