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

• ChemBase编号: 594115
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cc3OCOc3cc1Cl)nc[nH]2
• InChI: InChI=1S/C19H23ClN4O2/c1-23-5-2-15-18(22-11-21-15)19(23)3-6-24(7-4-19)10-13-8-16-17(9-14(13)20)26-12-25-16/h8-9,11H,2-7,10,12H2,1H3,(H,21,22)
• InChIKey: BVSOAVOWASEDLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0738502
• LogD (pH = 7.4): 0.7457776
• Log P: 1.8155371
• 摩尔折射率: 101.006 cm^3
• 极化性: 39.167416 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: 2.05
• LOG S: -2.68
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 2