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

• ChemBase编号: 728563
• 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)c1cc(OC)ccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)OC)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-3-10-25-11-7-18-19(23-15-22-18)21(25)8-12-24(13-9-21)20(26)16-5-4-6-17(14-16)27-2/h4-6,14-15H,3,7-13H2,1-2H3,(H,22,23)
• InChIKey: UTBBPYLPGFIDKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5802584
• LogD (pH = 7.4): 0.96572703
• Log P: 1.6665138
• 摩尔折射率: 106.4992 cm^3
• 极化性: 40.488914 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: 2.23
• LOG S: -3.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4