1-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 657860
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-20-17(24)18(11-5-4-6-12-18)21-16(23)15(22(2)3)13-7-9-14(19)10-8-13/h7-10,15H,4-6,11-12H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: AZXREDPKQSWAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]-N-methylcyclohexane-1-carboxamide
• 别名: 1-{[(dimethylamino)(4-fluorophenyl)acetyl]amino}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.800123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.849203
• LogD (pH = 7.4): 2.0048907
• Log P: 2.086152
• 摩尔折射率: 91.2234 cm^3
• 极化性: 35.309765 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.68
• LOG S: -3.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5