N-[3-(1H-indol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide

• ChemBase编号: 717429
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CC(F)(F)F)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC(F)(F)F)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H22F3N3O2/c24-23(25,26)13-21(30)29-10-4-7-17(14-29)22(31)27-18-8-3-6-15(11-18)20-12-16-5-1-2-9-19(16)28-20/h1-3,5-6,8-9,11-12,17,28H,4,7,10,13-14H2,(H,27,31)
• InChIKey: TZJYNRFQSJLFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.864125
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8113334
• LogD (pH = 7.4): 3.8111863
• Log P: 3.8113353
• 摩尔折射率: 112.4241 cm^3
• 极化性: 43.804 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 4.37
• LOG S: -6.87
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4