1-(2,3-difluorobenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 492420
• 分子式: C23H23F2N3O
• 平均质量: 395.4450264
• 单一同位素质量: 395.18091881
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CCc3ccccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C23H23F2N3O/c24-20-8-4-7-19(21(20)25)23(29)28-13-11-17(12-14-28)22-18(15-26-27-22)10-9-16-5-2-1-3-6-16/h1-8,15,17H,9-14H2,(H,26,27)
• InChIKey: LAWUICUCXRUFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluorobenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2,3-difluorobenzoyl)-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzoyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 15.210612
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.51029
• LogD (pH = 7.4): 4.5104237
• Log P: 4.5104256
• 摩尔折射率: 110.1283 cm^3
• 极化性: 40.496437 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5