2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 339053
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C2(CNC(=O)C(c3ccc(cc3)F)N(C)C)CCCC2)CCCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC1(CCCC1)N1CCCCC1)C
• InChI: InChI=1S/C21H32FN3O/c1-24(2)19(17-8-10-18(22)11-9-17)20(26)23-16-21(12-4-5-13-21)25-14-6-3-7-15-25/h8-11,19H,3-7,12-16H2,1-2H3,(H,23,26)
• InChIKey: JPSIAKCEPAQAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(1-piperidin-1-ylcyclopentyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.995129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2273698
• LogD (pH = 7.4): 1.3403604
• Log P: 3.3114989
• 摩尔折射率: 103.8298 cm^3
• 极化性: 40.39965 Å^3
• 极化表面积: 35.58 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: 3.6
• LOG S: -4.91
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6