(3-{2-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 783828
• 分子式: C20H26ClFN4O
• 平均质量: 392.8980432
• 单一同位素质量: 392.17791737
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2cc(cc(c2)F)Cl)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cc(F)cc(c1)Cl)C
• InChI: InChI=1S/C20H26ClFN4O/c1-24(2)7-3-8-25-11-6-23-19(25)15-4-9-26(10-5-15)20(27)16-12-17(21)14-18(22)13-16/h6,11-15H,3-5,7-10H2,1-2H3
• InChIKey: IPECXKQEZSOQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3-chloro-5-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): -1.5024184
• LogD (pH = 7.4): 0.32297286
• Log P: 2.594562
• 摩尔折射率: 106.9239 cm^3
• 极化性: 40.261932 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: 1.56
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6