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

• ChemBase编号: 776585
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: N1(C2CN(Cc3cnc(nc3)c3ccc(cc3)OC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H33N5O/c1-33-26-11-9-23(10-12-26)27-28-18-22(19-29-27)20-30-13-5-8-25(21-30)32-16-14-31(15-17-32)24-6-3-2-4-7-24/h2-4,6-7,9-12,18-19,25H,5,8,13-17,20-21H2,1H3
• InChIKey: DOFSNKGPVBNVGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2571414
• LogD (pH = 7.4): 3.084575
• Log P: 4.3942165
• 摩尔折射率: 144.9182 cm^3
• 极化性: 52.11418 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.55
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5