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

• ChemBase编号: 723339
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C19H24N4O2/c1-22-7-4-15-18(21-12-20-15)19(22)5-8-23(9-6-19)11-14-2-3-16-17(10-14)25-13-24-16/h2-3,10,12H,4-9,11,13H2,1H3,(H,20,21)
• InChIKey: XDDMRORLJJKNGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7802308
• LogD (pH = 7.4): 0.05847073
• Log P: 1.2114924
• 摩尔折射率: 96.2012 cm^3
• 极化性: 37.284107 Å^3
• 极化表面积: 53.62 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: 1.33
• LOG S: -1.81
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 2