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

• ChemBase编号: 865666
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-22(2)13-14-23-12-9-21-18(23)15-7-10-24(11-8-15)19(25)16-5-3-4-6-17(16)20/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3
• InChIKey: HDRKLWWABVSBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5655782
• LogD (pH = 7.4): 0.399356
• Log P: 1.9305576
• 摩尔折射率: 97.2537 cm^3
• 极化性: 36.52306 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5