N-(3-methoxyphenyl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 751231
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: C(=O)(N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c1-29-18-6-2-5-17(12-18)25-20(28)26-11-3-4-15(13-26)19(27)14-7-9-16(10-8-14)21(22,23)24/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,25,28)
• InChIKey: CNOPZRTUZSRFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• 别名: N-(3-methoxyphenyl)-3-[4-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.002353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0281973
• LogD (pH = 7.4): 4.0281963
• Log P: 4.0281973
• 摩尔折射率: 103.873 cm^3
• 极化性: 38.068115 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3