N-[(5-methylfuran-2-yl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 674888
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O3/c1-13-4-6-15(26-13)11-22-16(24)7-5-14-3-2-10-23(12-14)17(25)8-9-18(19,20)21/h4,6,14H,2-3,5,7-12H2,1H3,(H,22,24)
• InChIKey: GPPISBUBKRXKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.234596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9375786
• LogD (pH = 7.4): 1.9375783
• Log P: 1.9375789
• 摩尔折射率: 90.6236 cm^3
• 极化性: 33.9626 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.6
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7