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

• ChemBase编号: 498264
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-2-8-25-9-5-17-20(23-14-22-17)21(25)6-10-24(11-7-21)13-16-3-4-18-19(12-16)27-15-26-18/h3-4,12,14H,2,5-11,13,15H2,1H3,(H,22,23)
• InChIKey: NKVUXXOFAMRZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6656233
• LogD (pH = 7.4): 1.0478123
• Log P: 2.090823
• 摩尔折射率: 105.4738 cm^3
• 极化性: 40.96675 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.92
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4