1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 485147
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24FN3O2/c20-17-6-2-7-18(10-17)25-14-16-5-3-9-23(13-16)19(24)8-1-4-15-11-21-22-12-15/h2,6-7,10-12,16H,1,3-5,8-9,13-14H2,(H,21,22)
• InChIKey: IWZVNVQPBSFULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-[(3-fluorophenoxy)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7416515
• LogD (pH = 7.4): 2.7417936
• Log P: 2.7417955
• 摩尔折射率: 94.7904 cm^3
• 极化性: 35.978077 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.35
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7