[1-(2-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 684338
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(N2CCC(CC2)(CO)CCCc2ccccc2)ccnc1N
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H26N4O/c20-18-21-12-8-17(22-18)23-13-10-19(15-24,11-14-23)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,24H,4,7,9-11,13-15H2,(H2,20,21,22)
• InChIKey: XWMNSXWGSICEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-(2-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.097611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9093169
• LogD (pH = 7.4): 2.9773717
• Log P: 3.226268
• 摩尔折射率: 98.9492 cm^3
• 极化性: 36.796684 Å^3

Provided by Chembridge

• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.18