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

• ChemBase编号: 522410
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2c(cc(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c1-20-6-3-4-8-25(20)26-17-31-29(21-11-13-30-14-12-21)32-28(26)23-7-5-15-33(19-23)18-22-9-10-24(35-2)16-27(22)34/h3-4,6,8-14,16-17,23,34H,5,7,15,18-19H2,1-2H3
• InChIKey: QETRRYGLZNEEHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.280235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8532023
• LogD (pH = 7.4): 3.1946046
• Log P: 4.01391
• 摩尔折射率: 149.3744 cm^3
• 极化性: 55.182007 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: 4.15
• LOG S: -5.43
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5