2-{4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 342430
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(N2CCC(N3CC(CC3)OC)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: COC1CCN(C1)C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C21H28N4O2/c1-15-13-20(23-21(22-15)18-5-3-4-6-19(18)26)24-10-7-16(8-11-24)25-12-9-17(14-25)27-2/h3-6,13,16-17,26H,7-12,14H2,1-2H3
• InChIKey: JZKUXTWUWOWDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.329787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38854638
• LogD (pH = 7.4): 1.2338415
• Log P: 1.4046178
• 摩尔折射率: 118.5091 cm^3
• 极化性: 41.49762 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.6
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4