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

• ChemBase编号: 862338
• 分子式: C23H32N6
• 平均质量: 392.54038
• 单一同位素质量: 392.26884505
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1nc3c(n1CC)cccc3)nc[nH]2
• InChI: InChI=1S/C23H32N6/c1-3-12-28-13-9-19-22(25-17-24-19)23(28)10-14-27(15-11-23)16-21-26-18-7-5-6-8-20(18)29(21)4-2/h5-8,17H,3-4,9-16H2,1-2H3,(H,24,25)
• InChIKey: HFPAGTUMHLFAOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64159966
• LogD (pH = 7.4): 1.8175906
• Log P: 2.4074981
• 摩尔折射率: 117.5897 cm^3
• 极化性: 46.46143 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.08
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5