1-[1'-(2-hydroxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 401453
• 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)c1c(O)cccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1O)nc[nH]2
• InChI: InChI=1S/C20H24N4O3/c1-2-17(26)24-10-7-15-18(22-13-21-15)20(24)8-11-23(12-9-20)19(27)14-5-3-4-6-16(14)25/h3-6,13,25H,2,7-12H2,1H3,(H,21,22)
• InChIKey: VHYCGRXHSXOONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-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'-(2-hydroxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 2-[(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: 8.178286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76325643
• LogD (pH = 7.4): 1.1399014
• Log P: 1.2187195
• 摩尔折射率: 101.6424 cm^3
• 极化性: 38.364204 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: 0.69
• LOG S: -1.9
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2