3-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol

• ChemBase编号: 392887
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H24N4O3/c26-16-3-1-2-15(12-16)19(27)24-10-7-21(8-11-24)18-17(22-13-23-18)6-9-25(21)20(28)14-4-5-14/h1-3,12-14,26H,4-11H2,(H,22,23)
• InChIKey: OACIWHYPTMOGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• IUPAC传统名: 3-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• 别名: 3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.818781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19321905
• LogD (pH = 7.4): 0.61972874
• Log P: 0.6479799
• 摩尔折射率: 104.4147 cm^3
• 极化性: 39.47779 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.85
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2