6-amino-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)hexan-1-one

• ChemBase编号: 539208
• 分子式: C20H29F3N2O
• 平均质量: 370.4522696
• 单一同位素质量: 370.22319822
• SMILES: C(c1cc(CCC2CN(C(=O)CCCCCN)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NCCCCCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N2O/c21-20(22,23)18-8-4-6-16(14-18)10-11-17-7-5-13-25(15-17)19(26)9-2-1-3-12-24/h4,6,8,14,17H,1-3,5,7,9-13,15,24H2
• InChIKey: XGQISFLVQPWYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)hexan-1-one
• IUPAC传统名: 6-amino-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)hexan-1-one
• 别名: 6-oxo-6-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-hexanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9998854
• LogD (pH = 7.4): 1.419666
• Log P: 4.023874
• 摩尔折射率: 98.1597 cm^3
• 极化性: 37.168842 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.27
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 9