3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 357047
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)C3OCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H27F3N2O3/c22-21(23,24)17-4-1-3-16(13-17)14-25-19(27)7-6-15-8-10-26(11-9-15)20(28)18-5-2-12-29-18/h1,3-4,13,15,18H,2,5-12,14H2,(H,25,27)
• InChIKey: LQEKZHPNDHTXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.945561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5860317
• LogD (pH = 7.4): 2.5860317
• Log P: 2.586032
• 摩尔折射率: 102.8622 cm^3
• 极化性: 38.86776 Å^3
• 极化表面积: 58.64 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: 2.55
• LOG S: -4.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6