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

• ChemBase编号: 857976
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1nc(C(O)C)ccc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1cccc(n1)C(O)C)nc[nH]2
• InChI: InChI=1S/C21H31N5O/c1-3-4-11-26-12-8-18-20(23-15-22-18)21(26)9-13-25(14-10-21)19-7-5-6-17(24-19)16(2)27/h5-7,15-16,27H,3-4,8-14H2,1-2H3,(H,22,23)
• InChIKey: KJCLHXKTUMOETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{5-butyl-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-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridin-2-yl)ethanol
• 别名: 1-[6-(5-butyl-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): -0.56099546
• LogD (pH = 7.4): 1.4090914
• Log P: 2.3384767
• 摩尔折射率: 109.138 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.34
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5