1-{6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridin-2-yl}ethan-1-ol

• ChemBase编号: 708558
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(C(O)C)ccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1cccc(n1)C(O)C)nc[nH]2)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)13-26-10-7-18-20(23-14-22-18)21(26)8-11-25(12-9-21)19-6-4-5-17(24-19)16(3)27/h4-6,14-16,27H,7-13H2,1-3H3,(H,22,23)
• InChIKey: JRZQLRZKNPMDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{6-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridin-2-yl}ethanol
• 别名: 1-[6-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyridin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.929007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7542228
• LogD (pH = 7.4): 1.2129946
• Log P: 2.2588809
• 摩尔折射率: 109.0086 cm^3
• 极化性: 41.519184 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.18
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4