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

• ChemBase编号: 595911
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C19H23F2N3O/c20-17-7-5-14(10-18(17)21)3-4-15-2-1-9-24(13-15)19(25)8-6-16-11-22-23-12-16/h5,7,10-12,15H,1-4,6,8-9,13H2,(H,22,23)
• InChIKey: VPKOHFVPVILQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 3-[2-(3,4-difluorophenyl)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): 3.5236976
• LogD (pH = 7.4): 3.5238385
• Log P: 3.5238404
• 摩尔折射率: 93.613 cm^3
• 极化性: 34.909214 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: 2.63
• LOG S: -5.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6