1'-[4-(1H-pyrazol-3-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 784896
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c27-21-15-18-3-1-2-4-19(18)23(21)10-13-26(14-11-23)22(28)17-7-5-16(6-8-17)20-9-12-24-25-20/h1-9,12,21,27H,10-11,13-15H2,(H,24,25)
• InChIKey: ALGCKTQMUOWRGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.299351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.99847
• LogD (pH = 7.4): 2.9986167
• Log P: 2.9986186
• 摩尔折射率: 109.3966 cm^3
• 极化性: 42.493954 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: 2.23
• LOG S: -3.83
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2