2-(dimethylamino)-2-(3-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 856991
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: c1(C(C(=O)NCC2(COC)CCCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-21(2)16(14-7-6-8-15(19)11-14)17(22)20-12-18(13-23-3)9-4-5-10-18/h6-8,11,16H,4-5,9-10,12-13H2,1-3H3,(H,20,22)
• InChIKey: VSKJPPGRIZXCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.882876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1554245
• LogD (pH = 7.4): 2.4535017
• Log P: 2.5740883
• 摩尔折射率: 89.4339 cm^3
• 极化性: 34.778378 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7