3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 367188
• 分子式: C21H25F3N2O4
• 平均质量: 426.4294096
• 单一同位素质量: 426.17664195
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H25F3N2O4/c1-14-19(30-12-11-29-14)20(28)26-10-2-3-15(13-26)4-9-18(27)25-17-7-5-16(6-8-17)21(22,23)24/h5-8,15H,2-4,9-13H2,1H3,(H,25,27)
• InChIKey: GOWPXRISOQFINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2871401
• LogD (pH = 7.4): 2.2871406
• Log P: 2.2871408
• 摩尔折射率: 107.9366 cm^3
• 极化性: 39.362747 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.18
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5