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

• ChemBase编号: 549411
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: N1(C(=O)CCn2nccc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H23F2N3O/c20-17-7-6-16(18(21)13-17)5-4-15-3-1-10-23(14-15)19(25)8-12-24-11-2-9-22-24/h2,6-7,9,11,13,15H,1,3-5,8,10,12,14H2
• InChIKey: UAHJFCCGYKCSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2800605
• LogD (pH = 7.4): 3.2801938
• Log P: 3.2801955
• 摩尔折射率: 103.7044 cm^3
• 极化性: 34.913902 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6