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

• ChemBase编号: 481078
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C28H28N4O/c1-20-5-2-3-7-25(20)26-17-30-28(22-12-14-29-15-13-22)31-27(26)23-6-4-16-32(19-23)18-21-8-10-24(33)11-9-21/h2-3,5,7-15,17,23,33H,4,6,16,18-19H2,1H3
• InChIKey: XFJARGYWIKVYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.171215
• LogD (pH = 7.4): 3.7429566
• Log P: 5.0034537
• 摩尔折射率: 142.9112 cm^3
• 极化性: 52.704243 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.68
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5