1-(2,2-difluorocyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 428694
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C1(C(C1)(F)F)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CC1(F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-26-14-4-2-3-13(9-14)15-11-22-23-17(15)12-5-7-24(8-6-12)18(25)16-10-19(16,20)21/h2-4,9,11-12,16H,5-8,10H2,1H3,(H,22,23)
• InChIKey: CBQFJORKKOQLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-difluorocyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2,2-difluorocyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(2,2-difluorocyclopropyl)carbonyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.330843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.975234
• LogD (pH = 7.4): 1.9752985
• Log P: 1.9752998
• 摩尔折射率: 94.0168 cm^3
• 极化性: 36.344734 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4