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

• ChemBase编号: 582879
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2c(cc(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c1-20-4-3-5-23(16-20)26-18-31-29(22-8-12-30-13-9-22)32-28(26)21-10-14-33(15-11-21)19-24-6-7-25(35-2)17-27(24)34/h3-9,12-13,16-18,21,34H,10-11,14-15,19H2,1-2H3
• InChIKey: XJHNPNNTOAYHRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.26011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8008689
• LogD (pH = 7.4): 3.295525
• Log P: 4.0767245
• 摩尔折射率: 149.5284 cm^3
• 极化性: 55.18238 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: 4.3
• LOG S: -5.9
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5