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

• ChemBase编号: 537553
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)OC)nc[nH]2
• InChI: InChI=1S/C20H25N5O3/c1-3-17(26)25-9-5-15-18(23-13-22-15)20(25)6-10-24(11-7-20)19(27)14-4-8-21-16(12-14)28-2/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: LUNLSIIQIKEAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-methoxypyridine-4-carbonyl)-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-methoxypyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2-methoxyisonicotinoyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36318168
• LogD (pH = 7.4): 0.07930402
• Log P: 0.091398686
• 摩尔折射率: 104.2813 cm^3
• 极化性: 39.40083 Å^3
• 极化表面积: 91.42 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: 1
• Log P: 0.67
• LOG S: -2.57
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3