2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide

• ChemBase编号: 858995
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(=O)C(c1ccc(cc1)F)N(C)C)CCC1(O)CCCC1
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)16(14-6-8-15(19)9-7-14)17(22)21(3)13-12-18(23)10-4-5-11-18/h6-9,16,23H,4-5,10-13H2,1-3H3
• InChIKey: OMPIZATVWJETJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.740873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4683163
• LogD (pH = 7.4): 1.872322
• Log P: 2.036022
• 摩尔折射率: 89.7231 cm^3
• 极化性: 34.706898 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.2
• LOG S: -3.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6