N-cyclohexyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 863370
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C1CCCCC1)Cc1ccccn1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H28FN3O/c1-25(2)21(17-11-13-18(23)14-12-17)22(27)26(20-9-4-3-5-10-20)16-19-8-6-7-15-24-19/h6-8,11-15,20-21H,3-5,9-10,16H2,1-2H3
• InChIKey: CXYMWSAOFSJISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1912143
• LogD (pH = 7.4): 3.6117501
• Log P: 3.7752368
• 摩尔折射率: 105.2103 cm^3
• 极化性: 40.928326 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6