2-[4-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 550063
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-22-5-2-3-7-27(22)28-19-32-30(24-12-14-31-15-13-24)33-29(28)25-6-4-16-34(21-25)20-23-8-10-26(11-9-23)36-18-17-35/h2-3,5,7-15,19,25,35H,4,6,16-18,20-21H2,1H3
• InChIKey: CCGHPUORPHATPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[4-({3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5680234
• LogD (pH = 7.4): 3.1491888
• Log P: 4.929721
• 摩尔折射率: 153.6858 cm^3
• 极化性: 57.04425 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.67
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 8