4-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 475652
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c1-34-26-11-10-21(17-27(26)35-2)19-33-16-6-9-24(20-33)28-25(22-7-4-3-5-8-22)18-31-29(32-28)23-12-14-30-15-13-23/h3-5,7-8,10-15,17-18,24H,6,9,16,19-20H2,1-2H3
• InChIKey: GJBXKIKBIWOYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(3,4-dimethoxybenzyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7288145
• LogD (pH = 7.4): 3.428945
• Log P: 4.925775
• 摩尔折射率: 148.8155 cm^3
• 极化性: 55.338745 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.0
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5