4-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 591585
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1(n(ncc1)C)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1ccnn1C
• InChI: InChI=1S/C17H22FN3/c1-20-17(6-9-19-20)13-21-10-7-15(8-11-21)12-14-2-4-16(18)5-3-14/h2-6,9,15H,7-8,10-13H2,1H3
• InChIKey: PXZRYEXCSGHBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(1-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[(2-methylpyrazol-3-yl)methyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4451953
• LogD (pH = 7.4): 2.2188244
• Log P: 3.1209636
• 摩尔折射率: 94.9846 cm^3
• 极化性: 31.74831 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.16
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4