1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 821417
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C22H24N4/c1-2-6-17(7-3-1)21-18(14-24-25-21)15-26-12-10-22(11-13-26)16-23-20-9-5-4-8-19(20)22/h1-9,14,23H,10-13,15-16H2,(H,24,25)
• InChIKey: UKIFZITVEBJHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69290453
• LogD (pH = 7.4): 2.4840205
• Log P: 3.5337226
• 摩尔折射率: 108.0202 cm^3
• 极化性: 41.781086 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.28
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3