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

• ChemBase编号: 390359
• 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(Cc2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C28H28N4O2/c1-34-26-16-20(9-10-25(26)33)18-32-15-5-8-23(19-32)27-24(21-6-3-2-4-7-21)17-30-28(31-27)22-11-13-29-14-12-22/h2-4,6-7,9-14,16-17,23,33H,5,8,15,18-19H2,1H3
• InChIKey: MIRGVRYDOUHBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030391
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6399854
• LogD (pH = 7.4): 3.3339598
• Log P: 4.508639
• 摩尔折射率: 144.3332 cm^3
• 极化性: 53.417614 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: 3.75
• LOG S: -5.48
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5