N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 729116
• 分子式: C21H24F2N2O4
• 平均质量: 406.4230664
• 单一同位素质量: 406.1704137
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O4/c1-28-20-9-7-18(29-20)21(27)25-10-2-3-14(13-25)5-8-19(26)24-12-15-4-6-16(22)17(23)11-15/h4,6-7,9,11,14H,2-3,5,8,10,12-13H2,1H3,(H,24,26)
• InChIKey: KUCKIBCIVFKLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(5-methoxy-2-furoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.719815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4739494
• LogD (pH = 7.4): 2.4739494
• Log P: 2.4739497
• 摩尔折射率: 102.2825 cm^3
• 极化性: 38.679012 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.41
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6