[1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 471732
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(N2CCC(CC2)(CO)CCCc2ccccc2)cc(nc1N)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H28N4O/c1-16-14-18(23-19(21)22-16)24-12-10-20(15-25,11-13-24)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,14,25H,5,8-13,15H2,1H3,(H2,21,22,23)
• InChIKey: BDMPZBOKIRDNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• LogD (pH = 5.5): 1.5149798
• LogD (pH = 7.4): 2.6494944
• Log P: 3.3576384
• 摩尔折射率: 103.5407 cm^3
• 极化性: 38.56095 Å^3
• 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: 15.100478
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 3.5
• LOG S: -4.67
• 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