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

• ChemBase编号: 484101
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C19H25N3O/c1-2-22-14-15(12-20-22)13-21-9-7-19(8-10-21)17-6-4-3-5-16(17)11-18(19)23/h3-6,12,14,18,23H,2,7-11,13H2,1H3
• InChIKey: CMEBZBOOXGNUOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6624968
• LogD (pH = 7.4): 1.106731
• Log P: 2.0894313
• 摩尔折射率: 104.2679 cm^3
• 极化性: 35.594593 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.72
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3