1-[1'-(3-hydroxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 646469
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(O)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C20H24N4O4/c1-28-12-17(26)24-8-5-16-18(22-13-21-16)20(24)6-9-23(10-7-20)19(27)14-3-2-4-15(25)11-14/h2-4,11,13,25H,5-10,12H2,1H3,(H,21,22)
• InChIKey: CIPVOTGAXONDOY-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]-2-methoxyethan-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]-2-methoxyethanone
• 别名: 3-{[5-(methoxyacetyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76068455
• LogD (pH = 7.4): -0.3341883
• Log P: -0.30593786
• 摩尔折射率: 103.4689 cm^3
• 极化性: 39.083748 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.48
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3