1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 683330
• 分子式: C19H26FN3
• 平均质量: 315.4282432
• 单一同位素质量: 315.21107607
• SMILES: c1(c(n(nc1)C)C)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H26FN3/c1-15-18(12-21-22(15)2)14-23-11-3-4-17(13-23)6-5-16-7-9-19(20)10-8-16/h7-10,12,17H,3-6,11,13-14H2,1-2H3
• InChIKey: NOYKWIRDJQYZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6898513
• LogD (pH = 7.4): 2.2507896
• Log P: 3.923046
• 摩尔折射率: 104.7808 cm^3
• 极化性: 35.352573 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.63
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5