N-[(3-methoxyphenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 751845
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H27F3N2O3/c1-28-17-6-2-4-16(12-17)13-24-18(26)8-7-15-5-3-11-25(14-15)19(27)9-10-20(21,22)23/h2,4,6,12,15H,3,5,7-11,13-14H2,1H3,(H,24,26)
• InChIKey: WRYLXRKPSCZQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.800017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5200994
• LogD (pH = 7.4): 2.5200996
• Log P: 2.5200996
• 摩尔折射率: 99.5462 cm^3
• 极化性: 37.752125 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7