3-[(3,4-dimethylphenyl)amino]-N-(2-fluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 511909
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Nc1ccccc1F
• InChI: InChI=1S/C20H24FN3O/c1-14-9-10-16(12-15(14)2)22-17-6-5-11-24(13-17)20(25)23-19-8-4-3-7-18(19)21/h3-4,7-10,12,17,22H,5-6,11,13H2,1-2H3,(H,23,25)
• InChIKey: GPTCRRIBPCFISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethylphenyl)amino]-N-(2-fluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(3,4-dimethylphenyl)amino]-N-(2-fluorophenyl)piperidine-1-carboxamide
• 别名: 3-[(3,4-dimethylphenyl)amino]-N-(2-fluorophenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.422923
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.083676
• LogD (pH = 7.4): 4.2320676
• Log P: 4.234371
• 摩尔折射率: 101.1839 cm^3
• 极化性: 36.896217 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.92
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3