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

• ChemBase编号: 388642
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2cc(c(cc2)O)OCC)CCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-3-36-28-17-22(10-11-27(28)35)19-34-16-6-8-24(20-34)29-26(25-9-5-4-7-21(25)2)18-32-30(33-29)23-12-14-31-15-13-23/h4-5,7,9-15,17-18,24,35H,3,6,8,16,19-20H2,1-2H3
• InChIKey: OPJLZKIGLQWNGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.019698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4907775
• LogD (pH = 7.4): 4.1852508
• Log P: 5.3568616
• 摩尔折射率: 154.123 cm^3
• 极化性: 57.029617 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.34
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5