1-[1'-(3-hydroxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 848536
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(O)ccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C20H24N4O3/c1-2-17(26)24-9-6-16-18(22-13-21-16)20(24)7-10-23(11-8-20)19(27)14-4-3-5-15(25)12-14/h3-5,12-13,25H,2,6-11H2,1H3,(H,21,22)
• InChIKey: HQGYGOOVQQERHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-hydroxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(3-hydroxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 3-[(5-propionyl-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): 0.113957256
• LogD (pH = 7.4): 0.5404683
• Log P: 0.5687195
• 摩尔折射率: 101.6424 cm^3
• 极化性: 38.362213 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: 0.33
• LOG S: -2.9
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2