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

• ChemBase编号: 622689
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-27-18-10-8-16(9-11-18)24-17-3-2-12-25(13-17)19(26)14-4-6-15(7-5-14)20(21,22)23/h4-11,17,24H,2-3,12-13H2,1H3
• InChIKey: YILPIPFZDOSMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-amine
• 别名: N-(4-methoxyphenyl)-1-[4-(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: 35.93259 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: -5.49
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3