N-[3-(3-methylphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide

• ChemBase编号: 344059
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: N1(C(=O)CC(F)(F)F)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC(F)(F)F)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H23F3N2O2/c1-15-5-2-6-16(11-15)17-7-3-9-19(12-17)26-21(29)18-8-4-10-27(14-18)20(28)13-22(23,24)25/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,26,29)
• InChIKey: FPILSAWAMGIJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.864211
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3059916
• LogD (pH = 7.4): 4.3058443
• Log P: 4.3059936
• 摩尔折射率: 106.5013 cm^3
• 极化性: 40.40832 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4