N-(4-fluoro-2-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide

• ChemBase编号: 691014
• 分子式: C18H28FN3O2
• 平均质量: 337.4322232
• 单一同位素质量: 337.21655537
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)Nc1c(cc(cc1)F)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C18H28FN3O2/c1-13(2)11-21-7-8-22(12-16(21)6-9-23)18(24)20-17-5-4-15(19)10-14(17)3/h4-5,10,13,16,23H,6-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: ISNIARFAFYYHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-(2-hydroxyethyl)-4-isobutylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.889397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.013103097
• LogD (pH = 7.4): 1.7795944
• Log P: 2.5019336
• 摩尔折射率: 95.2709 cm^3
• 极化性: 35.77054 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.62
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5