N-[3-({[1-(4-fluorophenyl)propan-2-yl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 858300
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNC(Cc1ccc(F)cc1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(CNC(Cc2ccc(cc2)F)C)cc(c1)NC(=O)C
• InChI: InChI=1S/C24H31FN4O2/c1-17(12-19-4-6-22(25)7-5-19)26-16-20-13-21(15-23(14-20)27-18(2)30)24(31)29-10-8-28(3)9-11-29/h4-7,13-15,17,26H,8-12,16H2,1-3H3,(H,27,30)
• InChIKey: VREJSRJTGVXURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(4-fluorophenyl)propan-2-yl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[1-(4-fluorophenyl)propan-2-yl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
• 别名: N-{3-({[2-(4-fluorophenyl)-1-methylethyl]amino}methyl)-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.915365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8858669
• LogD (pH = 7.4): 0.8272364
• Log P: 2.4868283
• 摩尔折射率: 123.0937 cm^3
• 极化性: 46.103603 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.61
• LOG S: -3.5
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7