1'-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 328215
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C12(c3c(CC1O)cccc3)CCN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1ccc(cc1)n1cncc1)cccc2
• InChI: InChI=1S/C23H25N3O/c27-22-15-19-3-1-2-4-21(19)23(22)9-12-25(13-10-23)16-18-5-7-20(8-6-18)26-14-11-24-17-26/h1-8,11,14,17,22,27H,9-10,12-13,15-16H2
• InChIKey: POOADSCVNNZJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{[4-(imidazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[4-(1H-imidazol-1-yl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66676676
• LogD (pH = 7.4): 1.2739923
• Log P: 3.0679278
• 摩尔折射率: 118.5643 cm^3
• 极化性: 42.305737 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: 2.76
• LOG S: -3.17
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3