1-[1'-(2H-1,3-benzodioxol-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 863756
• 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)C)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C20H24N4O3/c1-14(25)24-7-4-16-19(22-12-21-16)20(24)5-8-23(9-6-20)11-15-2-3-17-18(10-15)27-13-26-17/h2-3,10,12H,4-9,11,13H2,1H3,(H,21,22)
• InChIKey: BWKGWGSAGFTPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2H-1,3-benzodioxol-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(1,3-benzodioxol-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1337357
• LogD (pH = 7.4): -0.16996916
• Log P: 0.43838683
• 摩尔折射率: 100.4724 cm^3
• 极化性: 38.900143 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.63
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 2