2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide

• ChemBase编号: 612237
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(NC1(CO)CCCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCC1(CCCC1)NC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-19(2)14(12-5-7-13(17)8-6-12)15(21)18-16(11-20)9-3-4-10-16/h5-8,14,20H,3-4,9-11H2,1-2H3,(H,18,21)
• InChIKey: VMKCWBLQGSZEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.851333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22987744
• LogD (pH = 7.4): 1.6029054
• Log P: 1.7523861
• 摩尔折射率: 79.961 cm^3
• 极化性: 31.033047 Å^3
• 极化表面积: 52.57 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: 1.56
• LOG S: -2.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5