4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 776815
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: N1(Cc2ncncc2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1ccncn1
• InChI: InChI=1S/C17H20FN3/c18-16-3-1-14(2-4-16)11-15-6-9-21(10-7-15)12-17-5-8-19-13-20-17/h1-5,8,13,15H,6-7,9-12H2
• InChIKey: XZJRPOHTHXKLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 4-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96946055
• LogD (pH = 7.4): 2.59403
• Log P: 2.931064
• 摩尔折射率: 82.3458 cm^3
• 极化性: 31.389858 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.19
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4