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

• ChemBase编号: 712049
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC1(CC1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C20H31FN4O/c1-23(2)18(16-4-6-17(21)7-5-16)19(26)22-14-20(8-9-20)15-25-12-10-24(3)11-13-25/h4-7,18H,8-15H2,1-3H3,(H,22,26)
• InChIKey: MDUKRNJMXOFXES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.005488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7062836
• LogD (pH = 7.4): 0.43451127
• Log P: 1.5976907
• 摩尔折射率: 103.2576 cm^3
• 极化性: 40.08609 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: 0.89
• LOG S: -2.6
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7