5-cyclopropanecarbonyl-1'-[(4-ethoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 782981
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N4O2/c1-2-29-19-7-3-17(4-8-19)15-26-13-10-23(11-14-26)21-20(24-16-25-21)9-12-27(23)22(28)18-5-6-18/h3-4,7-8,16,18H,2,5-6,9-15H2,1H3,(H,24,25)
• InChIKey: AEUPLHYBKASDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(4-ethoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(4-ethoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(4-ethoxybenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0103066
• LogD (pH = 7.4): 0.9722797
• Log P: 1.7940862
• 摩尔折射率: 113.3165 cm^3
• 极化性: 43.734615 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.82
• LOG S: -3.63
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5