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

• ChemBase编号: 846229
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2cc(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-22-4-2-6-26(18-22)28-20-32-30(25-8-12-31-13-9-25)33-29(28)24-10-14-34(15-11-24)21-23-5-3-7-27(19-23)36-17-16-35/h2-9,12-13,18-20,24,35H,10-11,14-17,21H2,1H3
• InChIKey: FZGXTFGOZMYTFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6089334
• LogD (pH = 7.4): 3.319588
• Log P: 4.7837815
• 摩尔折射率: 153.8398 cm^3
• 极化性: 57.044655 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: 3.96
• LOG S: -6.01
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 8