4-[(2-fluorophenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 421466
• 分子式: C19H26FN3
• 平均质量: 315.4282432
• 单一同位素质量: 315.21107607
• SMILES: c1(c(n(nc1C)C)C)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26FN3/c1-14-18(15(2)22(3)21-14)13-23-10-8-16(9-11-23)12-17-6-4-5-7-19(17)20/h4-7,16H,8-13H2,1-3H3
• InChIKey: WFNDWRMXTJEAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[(trimethylpyrazol-4-yl)methyl]piperidine
• 别名: 4-(2-fluorobenzyl)-1-[(1,3,5-trimethyl-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): 0.44138324
• LogD (pH = 7.4): 2.115494
• Log P: 3.531894
• 摩尔折射率: 104.8483 cm^3
• 极化性: 35.273647 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: 3.8
• LOG S: -3.74
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4