5-ethyl-1'-(4-methoxy-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 387867
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(c(cc1)OC)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)OC)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-4-25-10-7-17-19(23-14-22-17)21(25)8-11-24(12-9-21)20(26)16-5-6-18(27-3)15(2)13-16/h5-6,13-14H,4,7-12H2,1-3H3,(H,22,23)
• InChIKey: KVHWJINFYCUZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(4-methoxy-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(4-methoxy-3-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(4-methoxy-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32737944
• LogD (pH = 7.4): 1.160359
• Log P: 1.6574128
• 摩尔折射率: 107.0164 cm^3
• 极化性: 40.412567 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3