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

• ChemBase编号: 585674
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1ccc(c3nc[nH]n3)cc1)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1ccc(cc1)c1n[nH]cn1)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-19-13-17-3-1-2-4-18(17)22(19)9-11-26(12-10-22)21(28)16-7-5-15(6-8-16)20-23-14-24-25-20/h1-8,14,19,27H,9-13H2,(H,23,24,25)
• InChIKey: BFUOUCOGHAZXRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6653337
• LogD (pH = 7.4): 2.6615617
• Log P: 2.6654258
• 摩尔折射率: 119.2176 cm^3
• 极化性: 40.924496 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2