N-[4-(3-methoxyphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide

• ChemBase编号: 865832
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: N1(C(=O)CC(F)(F)F)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-30-19-6-2-4-16(12-19)15-7-9-18(10-8-15)26-21(29)17-5-3-11-27(14-17)20(28)13-22(23,24)25/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,26,29)
• InChIKey: NDCKCJMCKKLDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.864296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.634899
• LogD (pH = 7.4): 3.6347518
• Log P: 3.6349008
• 摩尔折射率: 107.9233 cm^3
• 极化性: 41.197884 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4