2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide

• ChemBase编号: 382900
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C16H24FN3O/c1-20(2)15(11-4-3-5-12(17)10-11)16(21)19-14-8-6-13(18)7-9-14/h3-5,10,13-15H,6-9,18H2,1-2H3,(H,19,21)/t13-,14+,15?
• InChIKey: WCHIWQZNLMFAQJ-YIONKMFJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• 别名: N-(cis-4-aminocyclohexyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7862425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9713635
• LogD (pH = 7.4): -1.2203174
• Log P: 1.4696878
• 摩尔折射率: 81.7071 cm^3
• 极化性: 31.923927 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4