2-[5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase编号: 482765
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c27-21-8-4-2-6-17(21)19-15-20(25-24-19)22(28)26-13-11-23(12-14-26)10-9-16-5-1-3-7-18(16)23/h1-8,15,27H,9-14H2,(H,24,25)
• InChIKey: IARFQXAGPMBRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]phenol
• IUPAC传统名: 2-[5-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazol-3-yl]phenol
• 别名: 2-[5-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.803897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8456435
• LogD (pH = 7.4): 3.8292258
• Log P: 3.8458655
• 摩尔折射率: 109.7395 cm^3
• 极化性: 42.4943 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.42
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2