5-cyclopropanecarbonyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 656405
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N4O2/c1-16-13-17(3-6-20(16)29-2)14-26-11-8-23(9-12-26)21-19(24-15-25-21)7-10-27(23)22(28)18-4-5-18/h3,6,13,15,18H,4-5,7-12,14H2,1-2H3,(H,24,25)
• InChIKey: WLARTAAUTYBXMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9779814
• LogD (pH = 7.4): 1.0081866
• Log P: 1.9506997
• 摩尔折射率: 113.6091 cm^3
• 极化性: 43.65856 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.57
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4