2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylacetamide

• ChemBase编号: 381523
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)16(14-8-4-5-9-15(14)19)17(23)21(3)12-18(13-22)10-6-7-11-18/h4-5,8-9,16,22H,6-7,10-13H2,1-3H3
• InChIKey: PDVVYAWKXARQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.070535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2818892
• LogD (pH = 7.4): 2.1206143
• Log P: 2.1546378
• 摩尔折射率: 89.5794 cm^3
• 极化性: 34.706703 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