2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

• ChemBase编号: 316354
• 分子式: C18H29FN4O
• 平均质量: 336.4474632
• 单一同位素质量: 336.23253979
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCCN1CCN(CC1)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCCN1CCN(CC1)C)C
• InChI: InChI=1S/C18H29FN4O/c1-21(2)17(15-5-7-16(19)8-6-15)18(24)20-9-4-10-23-13-11-22(3)12-14-23/h5-8,17H,4,9-14H2,1-3H3,(H,20,24)
• InChIKey: NFVLFNUQFVSCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.025537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3127377
• LogD (pH = 7.4): -0.18733923
• Log P: 1.0897413
• 摩尔折射率: 96.3005 cm^3
• 极化性: 37.131824 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.29
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7