1'-(3-phenyl-1H-pyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 471619
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c27-20-14-17-8-4-5-9-19(17)23(20)10-12-26(13-11-23)22(28)18-15-24-25-21(18)16-6-2-1-3-7-16/h1-9,15,20,27H,10-14H2,(H,24,25)
• InChIKey: ZQPAYWCQGWTLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-phenyl-1H-pyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(3-phenyl-1H-pyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 10.8120365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9985898
• LogD (pH = 7.4): 2.9984515
• Log P: 2.9986186
• 摩尔折射率: 109.3966 cm^3
• 极化性: 42.50279 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2