4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 621688
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O2/c1-3-15-14-22-23-19(15)16-8-12-24(13-9-16)20(25)21(10-11-21)17-4-6-18(26-2)7-5-17/h4-7,14,16H,3,8-13H2,1-2H3,(H,22,23)
• InChIKey: KBZFEWIXFSMQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.10428
• LogD (pH = 7.4): 3.104416
• Log P: 3.1044176
• 摩尔折射率: 102.7874 cm^3
• 极化性: 39.172367 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5