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

• ChemBase编号: 673068
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1)C1COCC1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C21H27F3N2O3/c22-21(23,24)18-3-1-2-16(12-18)13-25-19(27)5-4-15-6-9-26(10-7-15)20(28)17-8-11-29-14-17/h1-3,12,15,17H,4-11,13-14H2,(H,25,27)
• InChIKey: OFKARWICAJLGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.274744
• LogD (pH = 7.4): 2.274744
• Log P: 2.2747443
• 摩尔折射率: 103.1182 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: 2.07
• LOG S: -4.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6