1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 428645
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H22N4O/c25-19(18-17-16(6-10-21-18)22-13-23-17)24-11-8-20(9-12-24)7-5-14-3-1-2-4-15(14)20/h1-5,7,13,18,21H,6,8-12H2,(H,22,23)
• InChIKey: GRSOPZUYOUAJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06617669
• LogD (pH = 7.4): 1.0963979
• Log P: 1.2022223
• 摩尔折射率: 98.2481 cm^3
• 极化性: 37.289303 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.71
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1