1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 370016
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCn1cnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCn1cnnc1
• InChI: InChI=1S/C18H22N4O2/c23-16-11-14-3-1-2-4-15(14)18(16)6-9-22(10-7-18)17(24)5-8-21-12-19-20-13-21/h1-4,12-13,16,23H,5-11H2
• InChIKey: XTPKTFIAIKQFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 1'-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13674909
• LogD (pH = 7.4): -0.13647701
• Log P: -0.13647349
• 摩尔折射率: 92.5405 cm^3
• 极化性: 34.573795 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.31
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3