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

• ChemBase编号: 591179
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3oc(cc3)CO)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3/c22-21(23,24)16-4-6-17(7-5-16)25-20(28)10-3-15-2-1-11-26(12-15)13-18-8-9-19(14-27)29-18/h4-9,15,27H,1-3,10-14H2,(H,25,28)
• InChIKey: VNSHOZIZKFPSPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48431182
• LogD (pH = 7.4): 2.2545521
• Log P: 3.2239256
• 摩尔折射率: 105.417 cm^3
• 极化性: 38.88749 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.93
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7