4-methyl-2-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol

• ChemBase编号: 556492
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1c(ccc(c1)C)O)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(C)ccc1O)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-3-9-25-10-6-17-19(23-14-22-17)21(25)7-11-24(12-8-21)20(27)16-13-15(2)4-5-18(16)26/h4-5,13-14,26H,3,6-12H2,1-2H3,(H,22,23)
• InChIKey: QDZVYWKLNQZZRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.642582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4516805
• LogD (pH = 7.4): 1.9678812
• Log P: 2.2794065
• 摩尔折射率: 107.0581 cm^3
• 极化性: 40.342304 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.13
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3