4-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 732504
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1(cn(nc1)C)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22FN3/c1-20-12-16(11-19-20)13-21-8-6-15(7-9-21)10-14-2-4-17(18)5-3-14/h2-5,11-12,15H,6-10,13H2,1H3
• InChIKey: DNXNQCNXOCNLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.29730478
• LogD (pH = 7.4): 2.0422223
• Log P: 3.2009625
• 摩尔折射率: 95.1071 cm^3
• 极化性: 31.747622 Å^3
• 极化表面积: 21.06 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: 3.36
• LOG S: -3.58
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4