2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 748065
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)Cc1c(cc2c(c1)OCCO2)Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c19-14-11-16-15(24-7-8-25-16)9-13(14)10-17(23)22-5-1-12(2-6-22)18-20-3-4-21-18/h3-4,9,11-12H,1-2,5-8,10H2,(H,20,21)
• InChIKey: GSFDIRRYCJPEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8746219
• LogD (pH = 7.4): 1.5976309
• Log P: 1.6428777
• 摩尔折射率: 93.9351 cm^3
• 极化性: 36.330482 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3