N-(prop-2-en-1-yl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 846996
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: N1(C(=O)NCC=C)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-2-9-21-16(24)22-10-3-4-13(11-22)15(23)12-5-7-14(8-6-12)17(18,19)20/h2,5-8,13H,1,3-4,9-11H2,(H,21,24)
• InChIKey: WJAQQCYOCDJHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-(prop-2-en-1-yl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• 别名: N-allyl-3-[4-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 85.0141 cm^3
• 极化性: 31.273312 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.096347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8995497
• LogD (pH = 7.4): 2.8995497
• Log P: 2.8995497

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.23