2-cyclohexyl-5-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 569272
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: c1(ncc(CN2CCN(Cc3c(C)cccc3)CC2)cn1)C1CCCCC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H32N4/c1-19-7-5-6-10-22(19)18-27-13-11-26(12-14-27)17-20-15-24-23(25-16-20)21-8-3-2-4-9-21/h5-7,10,15-16,21H,2-4,8-9,11-14,17-18H2,1H3
• InChIKey: XGAYMZOBBBTEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(2-methylbenzyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8764336
• LogD (pH = 7.4): 3.66648
• Log P: 4.515608
• 摩尔折射率: 112.7955 cm^3
• 极化性: 43.54875 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.16
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5