2-(dimethylamino)-N-{[1-(dimethylamino)cycloheptyl]methyl}-2-(4-fluorophenyl)acetamide

• ChemBase编号: 423210
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: C(=O)(NCC1(N(C)C)CCCCCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC1(CCCCCC1)N(C)C)C
• InChI: InChI=1S/C20H32FN3O/c1-23(2)18(16-9-11-17(21)12-10-16)19(25)22-15-20(24(3)4)13-7-5-6-8-14-20/h9-12,18H,5-8,13-15H2,1-4H3,(H,22,25)
• InChIKey: SYSLRSGODKOTND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5717416
• LogD (pH = 7.4): 1.041873
• Log P: 3.35027
• 摩尔折射率: 100.8898 cm^3
• 极化性: 39.28654 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: 3.47
• LOG S: -4.71
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6