1-[(3,5-difluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 842851
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)c2[nH]nc(c2)C(C)C)cc(c1)F
• InChI: InChI=1S/C18H23F2N3/c1-12(2)17-10-18(22-21-17)14-3-5-23(6-4-14)11-13-7-15(19)9-16(20)8-13/h7-10,12,14H,3-6,11H2,1-2H3,(H,21,22)
• InChIKey: CEXFJKJRKCQKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(3,5-difluorophenyl)methyl]-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(3,5-difluorobenzyl)-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8493485
• LogD (pH = 7.4): 3.5435364
• Log P: 3.9923594
• 摩尔折射率: 89.2539 cm^3
• 极化性: 33.260963 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.44
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4