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

• ChemBase编号: 321330
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(C2CN(C(=O)c3ccc(cc3)F)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-22(2)12-13-23-11-9-21-18(23)16-4-3-10-24(14-16)19(25)15-5-7-17(20)8-6-15/h5-9,11,16H,3-4,10,12-14H2,1-2H3
• InChIKey: CQZHLNGPPZWVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-fluorobenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-fluorobenzoyl)-3-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): -1.3983169
• LogD (pH = 7.4): 0.5571561
• Log P: 2.0864651
• 摩尔折射率: 97.0997 cm^3
• 极化性: 36.520805 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: 1.0
• LOG S: -2.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5