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

• ChemBase编号: 550280
• 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)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-21(2)16(14-9-5-6-10-15(14)19)17(23)20-18(13-22)11-7-3-4-8-12-18/h5-6,9-10,16,22H,3-4,7-8,11-13H2,1-2H3,(H,20,23)
• InChIKey: ALJDMTSWAZXFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.622871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8324444
• LogD (pH = 7.4): 2.6126885
• Log P: 2.6415234
• 摩尔折射率: 89.163 cm^3
• 极化性: 34.706707 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: 2.68
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5