3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 768193
• 分子式: C22H27F3N2O3
• 平均质量: 424.4565896
• 单一同位素质量: 424.19737739
• SMILES: C(c1cc(CNC(=O)CCC2CCN(Cc3oc(cc3)CO)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O3/c23-22(24,25)18-3-1-2-17(12-18)13-26-21(29)7-4-16-8-10-27(11-9-16)14-19-5-6-20(15-28)30-19/h1-3,5-6,12,16,28H,4,7-11,13-15H2,(H,26,29)
• InChIKey: FZIZKFCXPPHUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.87
• 极化表面积: 65.71 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.497352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.031046266
• LogD (pH = 7.4): 1.7183777
• Log P: 2.8528764
• 摩尔折射率: 108.5482 cm^3
• 极化性: 40.718346 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 9