N-(4-methoxyphenyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine

• ChemBase编号: 500584
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)OC)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-27-16-10-8-14(9-11-16)24-15-5-4-12-25(13-15)19(26)17-6-2-3-7-18(17)20(21,22)23/h2-3,6-11,15,24H,4-5,12-13H2,1H3
• InChIKey: DJWSWRJWIPXLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(4-methoxyphenyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-amine
• 别名: N-(4-methoxyphenyl)-1-[2-(trifluoromethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3679717
• LogD (pH = 7.4): 3.7243526
• Log P: 3.731479
• 摩尔折射率: 98.8607 cm^3
• 极化性: 35.93387 Å^3
• 极化表面积: 41.57 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: 4.12
• LOG S: -5.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3