N-(2,3-dihydro-1H-inden-2-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 548822
• 分子式: C23H23F3N2O2
• 平均质量: 416.4361296
• 单一同位素质量: 416.17116265
• SMILES: N1(C(=O)CCC(C(=O)NC2Cc3c(C2)cccc3)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H23F3N2O2/c24-23(25,26)19-7-3-4-15(10-19)13-28-14-18(8-9-21(28)29)22(30)27-20-11-16-5-1-2-6-17(16)12-20/h1-7,10,18,20H,8-9,11-14H2,(H,27,30)
• InChIKey: TWOOKOSNFYCIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.079804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5991323
• LogD (pH = 7.4): 3.5991323
• Log P: 3.5991323
• 摩尔折射率: 107.4941 cm^3
• 极化性: 40.304115 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: 3.38
• LOG S: -5.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4