2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol

• ChemBase编号: 468725
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ncccc1O)nc[nH]2
• InChI: InChI=1S/C18H23N5O2/c1-2-23-9-5-13-16(21-12-20-13)18(23)6-10-22(11-7-18)17(25)15-14(24)4-3-8-19-15/h3-4,8,12,24H,2,5-7,9-11H2,1H3,(H,20,21)
• InChIKey: BQRUTYFALQCRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol
• IUPAC传统名: 2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol
• 别名: 2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.228266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0435103
• LogD (pH = 7.4): 0.19173434
• Log P: 0.13513473
• 摩尔折射率: 94.964 cm^3
• 极化性: 35.86526 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.47
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2