1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 850769
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(n(nc(c1)C)C)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1cc(nn1C)C
• InChI: InChI=1S/C18H24FN3/c1-14-11-18(21(2)20-14)13-22-9-7-16(8-10-22)12-15-3-5-17(19)6-4-15/h3-6,11,16H,7-10,12-13H2,1-2H3
• InChIKey: OXJXSJYXPGZONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5638043
• LogD (pH = 7.4): 2.3371797
• Log P: 3.2523336
• 摩尔折射率: 99.5761 cm^3
• 极化性: 33.50959 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: 3.63
• LOG S: -4.16
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4