3-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 576436
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3occc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23F3N2O2/c21-20(22,23)16-6-8-17(9-7-16)24-19(26)10-5-15-3-1-11-25(13-15)14-18-4-2-12-27-18/h2,4,6-9,12,15H,1,3,5,10-11,13-14H2,(H,24,26)
• InChIKey: YQBLNIVTGJSNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(2-furylmethyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1762097
• LogD (pH = 7.4): 2.9231372
• Log P: 4.0712743
• 摩尔折射率: 98.7236 cm^3
• 极化性: 36.390224 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.71
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6