1'-(3-methoxybenzoyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 698967
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)14-26-10-7-19-20(24-15-23-19)22(26)8-11-25(12-9-22)21(27)17-5-4-6-18(13-17)28-3/h4-6,13,15-16H,7-12,14H2,1-3H3,(H,23,24)
• InChIKey: XKJADDFKKHYMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-methoxybenzoyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-methoxybenzoyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-(3-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.19

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4963512
• LogD (pH = 7.4): 1.0728183
• Log P: 2.0314865
• 摩尔折射率: 110.9708 cm^3
• 极化性: 42.3298 Å^3
• 极化表面积: 61.46 Å^2