N-(2-chloro-5-fluorophenyl)-4-(prop-2-en-1-yl)piperazine-1-carboxamide

• ChemBase编号: 416629
• 分子式: C14H17ClFN3O
• 平均质量: 297.7556832
• 单一同位素质量: 297.10441808
• SMILES: C(=O)(N1CCN(CC1)CC=C)Nc1cc(ccc1Cl)F
• Canonical SMILES: C=CCN1CCN(CC1)C(=O)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C14H17ClFN3O/c1-2-5-18-6-8-19(9-7-18)14(20)17-13-10-11(16)3-4-12(13)15/h2-4,10H,1,5-9H2,(H,17,20)
• InChIKey: GGZCTXJBIUOYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-fluorophenyl)-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-fluorophenyl)-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• 别名: 4-allyl-N-(2-chloro-5-fluorophenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.783376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4969733
• LogD (pH = 7.4): 2.582746
• Log P: 2.6498787
• 摩尔折射率: 79.6251 cm^3
• 极化性: 29.52951 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3