1-[(4-methoxy-3-methylphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 535516
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)C)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C21H31N3O/c1-15(2)10-19-12-22-23-21(19)18-6-5-9-24(14-18)13-17-7-8-20(25-4)16(3)11-17/h7-8,11-12,15,18H,5-6,9-10,13-14H2,1-4H3,(H,22,23)
• InChIKey: LEMKJYBDROFACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3-methylphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(4-methoxy-3-methylphenyl)methyl]-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• 别名: 3-(4-isobutyl-1H-pyrazol-5-yl)-1-(4-methoxy-3-methylbenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.367632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1755601
• LogD (pH = 7.4): 2.7252119
• Log P: 4.4189477
• 摩尔折射率: 105.2256 cm^3
• 极化性: 40.08098 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 4.69
• LOG S: -4.68
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4