1-[1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 597890
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCCO3)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-2-20(27)26-8-5-17-21(24-15-23-17)22(26)6-9-25(10-7-22)14-16-3-4-18-19(13-16)29-12-11-28-18/h3-4,13,15H,2,5-12,14H2,1H3,(H,23,24)
• InChIKey: DCUAAEJJKFMSPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5728899
• LogD (pH = 7.4): 0.3960835
• Log P: 1.0288217
• 摩尔折射率: 110.2898 cm^3
• 极化性: 42.578705 Å^3
• 极化表面积: 70.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.12
• 极化表面积: 70.69 Å^2