3-(5-fluoro-2-methoxybenzoyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 539147
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(C(=O)C2CN(C(=O)NCC=C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C17H21FN2O3/c1-3-8-19-17(22)20-9-4-5-12(11-20)16(21)14-10-13(18)6-7-15(14)23-2/h3,6-7,10,12H,1,4-5,8-9,11H2,2H3,(H,19,22)
• InChIKey: HHBRFKKOPNZAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-3-(5-fluoro-2-methoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.158018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0067317
• LogD (pH = 7.4): 2.006732
• Log P: 2.006732
• 摩尔折射率: 85.72 cm^3
• 极化性: 32.392605 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.95
• LOG S: -4.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4