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

• ChemBase编号: 343848
• 分子式: C16H23F3N2O4S
• 平均质量: 396.4250296
• 单一同位素质量: 396.13306289
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)CC(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C16H23F3N2O4S/c1-12-4-6-14(25-12)9-20-15(22)7-5-13-3-2-8-21(10-13)26(23,24)11-16(17,18)19/h4,6,13H,2-3,5,7-11H2,1H3,(H,20,22)
• InChIKey: QYLMYTFXUHKVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(2,2,2-trifluoroethanesulfonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(2,2,2-trifluoroethanesulfonyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2,2,2-trifluoroethyl)sulfonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.636136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2046053
• LogD (pH = 7.4): 1.202127
• Log P: 1.2046372
• 摩尔折射率: 89.7873 cm^3
• 极化性: 34.52024 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.47
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6