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

• ChemBase编号: 735189
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O=C(c1ccc(cc1)Cl)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H23ClN4O2/c22-16-5-3-14(4-6-16)19(27)25-11-8-21(9-12-25)18-17(23-13-24-18)7-10-26(21)20(28)15-1-2-15/h3-6,13,15H,1-2,7-12H2,(H,23,24)
• InChIKey: QIQKJXIXNMGFJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1010363
• LogD (pH = 7.4): 1.5434957
• Log P: 1.5555899
• 摩尔折射率: 107.2386 cm^3
• 极化性: 40.750137 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2