1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 730514
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25F2N3O/c21-18-6-2-7-19(22)17(18)10-9-15-5-3-11-25(14-15)20(26)8-1-4-16-12-23-24-13-16/h2,6-7,12-13,15H,1,3-5,8-11,14H2,(H,23,24)
• InChIKey: BPEGNPNWIXLPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

理论计算性质

JChem

• 极化性: 36.74604 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.968265
• LogD (pH = 7.4): 3.9684072
• Log P: 3.968409
• 摩尔折射率: 98.214 cm^3

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.3