(3-{2-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 563708
• 分子式: C20H26ClFN4O
• 平均质量: 392.8980432
• 单一同位素质量: 392.17791737
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(c(Cl)ccc1)F
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1F)Cl)C
• InChI: InChI=1S/C20H26ClFN4O/c1-24(2)10-4-11-25-14-9-23-19(25)15-7-12-26(13-8-15)20(27)16-5-3-6-17(21)18(16)22/h3,5-6,9,14-15H,4,7-8,10-13H2,1-2H3
• InChIKey: ZEVYXVOQNHZWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5024183
• LogD (pH = 7.4): 0.32297286
• Log P: 2.594562
• 摩尔折射率: 106.9239 cm^3
• 极化性: 40.285675 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6