2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylacetamide

• ChemBase编号: 466359
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)16(14-6-8-15(19)9-7-14)17(23)21(3)12-18(13-22)10-4-5-11-18/h6-9,16,22H,4-5,10-13H2,1-3H3
• InChIKey: IQHSOPFQLNDJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(4-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): 0.58694595
• LogD (pH = 7.4): 1.9909425
• Log P: 2.1546378
• 摩尔折射率: 89.5794 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