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

• ChemBase编号: 738073
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(ncc(CN2CCN(Cc3cc(ccc3)C)CC2)cn1)N1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C22H31N5/c1-19-6-5-7-20(14-19)17-25-10-12-26(13-11-25)18-21-15-23-22(24-16-21)27-8-3-2-4-9-27/h5-7,14-16H,2-4,8-13,17-18H2,1H3
• InChIKey: LRRNCCUFFGGHJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1925989
• LogD (pH = 7.4): 2.9621372
• Log P: 3.7133424
• 摩尔折射率: 113.4855 cm^3
• 极化性: 42.906338 Å^3
• 极化表面积: 35.5 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: 2.77
• LOG S: -3.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5