3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 732106
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(C2CN(C(=O)Nc3c(F)cccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C19H26FN5O/c1-23(2)12-13-24-11-9-21-18(24)15-6-5-10-25(14-15)19(26)22-17-8-4-3-7-16(17)20/h3-4,7-9,11,15H,5-6,10,12-14H2,1-2H3,(H,22,26)
• InChIKey: BPWJEICXAILSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide
• 别名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-fluorophenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.427472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3447745
• LogD (pH = 7.4): 0.6106686
• Log P: 2.1399896
• 摩尔折射率: 101.561 cm^3
• 极化性: 37.87033 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5