2-cyclohexyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 777801
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: c1(ncc(CN2CCN(Cc3cc(ccc3)C)CC2)cn1)C1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H32N4/c1-19-6-5-7-20(14-19)17-26-10-12-27(13-11-26)18-21-15-24-23(25-16-21)22-8-3-2-4-9-22/h5-7,14-16,22H,2-4,8-13,17-18H2,1H3
• InChIKey: LMYDVUJVJJHDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(3-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): 2.018296
• LogD (pH = 7.4): 3.796073
• Log P: 4.515608
• 摩尔折射率: 112.7955 cm^3
• 极化性: 43.548523 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