N-(3,5-dimethoxyphenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 491377
• 分子式: C19H25F3N2O4
• 平均质量: 402.4080096
• 单一同位素质量: 402.17664195
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)CC(F)(F)F
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CC(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C19H25F3N2O4/c1-27-15-8-14(9-16(10-15)28-2)23-17(25)6-5-13-4-3-7-24(12-13)18(26)11-19(20,21)22/h8-10,13H,3-7,11-12H2,1-2H3,(H,23,25)
• InChIKey: HPXDQGBSDQVTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-[1-(3,3,3-trifluoropropanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.865978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3852189
• LogD (pH = 7.4): 2.3850722
• Log P: 2.3852205
• 摩尔折射率: 98.5034 cm^3
• 极化性: 36.670456 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.85
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5