1-(2-fluorophenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 819713
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCN1CC(=O)NCC1)c1c(F)cccc1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c1-18(2)13-19(18,14-6-3-4-7-15(14)20)17(25)22-8-5-10-23-11-9-21-16(24)12-23/h3-4,6-7H,5,8-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: RBXGMHSNFKSOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.832709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3494129
• LogD (pH = 7.4): 1.1628689
• Log P: 1.1945665
• 摩尔折射率: 94.3169 cm^3
• 极化性: 36.42672 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.53
• LOG S: -2.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6