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

• ChemBase编号: 457225
• 分子式: C27H25FN4O
• 平均质量: 440.5120032
• 单一同位素质量: 440.20123966
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(Cc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C27H25FN4O/c28-25-8-2-1-7-23(25)24-16-30-27(20-5-3-13-29-15-20)31-26(24)21-6-4-14-32(18-21)17-19-9-11-22(33)12-10-19/h1-3,5,7-13,15-16,21,33H,4,6,14,17-18H2
• InChIKey: GJDIENXBXRMBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.652151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8637449
• LogD (pH = 7.4): 3.4892123
• Log P: 4.7104974
• 摩尔折射率: 138.0864 cm^3
• 极化性: 50.51979 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: 4.05
• LOG S: -5.57
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5