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

• ChemBase编号: 375743
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2c(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)O
• InChI: InChI=1S/C28H28N4O2/c1-34-24-9-10-26(33)23(16-24)19-32-15-5-8-22(18-32)27-25(20-6-3-2-4-7-20)17-30-28(31-27)21-11-13-29-14-12-21/h2-4,6-7,9-14,16-17,22,33H,5,8,15,18-19H2,1H3
• InChIKey: ODYRJXNQBAWDLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.68985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3283393
• LogD (pH = 7.4): 2.638705
• Log P: 3.7411401
• 摩尔折射率: 144.3332 cm^3
• 极化性: 53.415333 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.29
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5