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

• ChemBase编号: 447451
• 分子式: C25H26N2O
• 平均质量: 370.48674
• 单一同位素质量: 370.20451346
• SMILES: C12(c3c(CC1O)cccc3)CCN(CC2)Cc1ccc(c2cnccc2)cc1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1ccc(cc1)c1cccnc1)cccc2
• InChI: InChI=1S/C25H26N2O/c28-24-16-21-4-1-2-6-23(21)25(24)11-14-27(15-12-25)18-19-7-9-20(10-8-19)22-5-3-13-26-17-22/h1-10,13,17,24,28H,11-12,14-16,18H2
• InChIKey: WMLAUXVVHKOISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[4-(pyridin-3-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{[4-(pyridin-3-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[4-(3-pyridinyl)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): 0.39111975
• LogD (pH = 7.4): 1.9375048
• Log P: 3.7343163
• 摩尔折射率: 113.5952 cm^3
• 极化性: 45.33784 Å^3
• 极化表面积: 36.36 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: 3.46
• LOG S: -3.85
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3