1-[(3-fluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 660403
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: N1(C(=O)CCC(C1)C(=O)NCC=C)Cc1cc(F)ccc1
• Canonical SMILES: C=CCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H19FN2O2/c1-2-8-18-16(21)13-6-7-15(20)19(11-13)10-12-4-3-5-14(17)9-12/h2-5,9,13H,1,6-8,10-11H2,(H,18,21)
• InChIKey: DBCMWBCVKDMOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.83397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4824456
• LogD (pH = 7.4): 1.4824457
• Log P: 1.4824457
• 摩尔折射率: 78.5521 cm^3
• 极化性: 29.866215 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5