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

• ChemBase编号: 315368
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C28H28N4O/c1-33-25-11-9-21(10-12-25)19-32-17-5-8-24(20-32)27-26(22-6-3-2-4-7-22)18-30-28(31-27)23-13-15-29-16-14-23/h2-4,6-7,9-16,18,24H,5,8,17,19-20H2,1H3
• InChIKey: WOKHTXOCUFDZLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.1

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7583404
• LogD (pH = 7.4): 3.3376307
• Log P: 5.121859
• 摩尔折射率: 142.3523 cm^3
• 极化性: 52.861248 Å^3
• 极化表面积: 51.14 Å^2