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

• ChemBase编号: 449710
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(cn(nc1)C)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24FN3/c1-21-12-17(11-20-21)14-22-10-2-3-16(13-22)5-4-15-6-8-18(19)9-7-15/h6-9,11-12,16H,2-5,10,13-14H2,1H3
• InChIKey: IXPBDENTYFGLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-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): 0.60252124
• LogD (pH = 7.4): 2.2578385
• Log P: 3.7234848
• 摩尔折射率: 99.6311 cm^3
• 极化性: 33.58951 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: 3.22
• LOG S: -3.14
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5