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

• ChemBase编号: 768826
• 分子式: C27H26N4O
• 平均质量: 422.52154
• 单一同位素质量: 422.21066147
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C27H26N4O/c32-25-11-5-4-9-22(25)18-31-16-6-10-23(19-31)26-24(20-7-2-1-3-8-20)17-29-27(30-26)21-12-14-28-15-13-21/h1-5,7-9,11-15,17,23,32H,6,10,16,18-19H2
• InChIKey: OTNDROOXNHSCHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.322561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4949715
• LogD (pH = 7.4): 2.6876833
• Log P: 3.5443418
• 摩尔折射率: 137.87 cm^3
• 极化性: 50.939133 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.41
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5