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

• ChemBase编号: 775458
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-20(2)15(13-7-6-8-14(18)11-13)16(21)19-17(12-22-3)9-4-5-10-17/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,19,21)
• InChIKey: YDPNXPXREOVPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9776654
• LogD (pH = 7.4): 2.2751286
• Log P: 2.3955126
• 摩尔折射率: 84.7122 cm^3
• 极化性: 32.940704 Å^3
• 极化表面积: 41.57 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: 2.19
• LOG S: -3.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6