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

• ChemBase编号: 573775
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N3O/c20-17-7-5-15(14-18(17)21)6-8-19(25)24-12-2-1-4-16(24)9-13-23-11-3-10-22-23/h3,5,7,10-11,14,16H,1-2,4,6,8-9,12-13H2
• InChIKey: REBLSQPNWXTZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1809137
• LogD (pH = 7.4): 3.1810484
• Log P: 3.18105
• 摩尔折射率: 103.685 cm^3
• 极化性: 34.982758 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6