1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 490064
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCc1c[nH]nc1
• InChI: InChI=1S/C19H24FN3O/c20-18-6-2-1-5-17(18)9-7-15-4-3-11-23(14-15)19(24)10-8-16-12-21-22-13-16/h1-2,5-6,12-13,15H,3-4,7-11,14H2,(H,21,22)
• InChIKey: BQAURXVMEKLTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3809955
• LogD (pH = 7.4): 3.3811367
• Log P: 3.3811386
• 摩尔折射率: 93.3966 cm^3
• 极化性: 35.207012 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6