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

• ChemBase编号: 486464
• 分子式: C22H29FN4
• 平均质量: 368.4908632
• 单一同位素质量: 368.23762517
• SMILES: c1(ncc(CN2CCN(Cc3cc(F)ccc3)CC2)cn1)C1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H29FN4/c23-21-8-4-5-18(13-21)16-26-9-11-27(12-10-26)17-19-14-24-22(25-15-19)20-6-2-1-3-7-20/h4-5,8,13-15,20H,1-3,6-7,9-12,16-17H2
• InChIKey: GUSHOEXENRDMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(3-fluorobenzyl)-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): 2.3294544
• LogD (pH = 7.4): 3.8937476
• Log P: 4.1627717
• 摩尔折射率: 107.9707 cm^3
• 极化性: 41.393673 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: 2.3
• LOG S: -2.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5