1-cyclopentyl-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 512739
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C2CCCC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C19H24FN3/c20-16-9-7-14(8-10-16)18-12-21-22-19(18)15-4-3-11-23(13-15)17-5-1-2-6-17/h7-10,12,15,17H,1-6,11,13H2,(H,21,22)
• InChIKey: PAYZAYAKEVLXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445291
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.33416227
• LogD (pH = 7.4): 1.2473792
• Log P: 3.793776
• 摩尔折射率: 92.0826 cm^3
• 极化性: 36.14855 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.08
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3