1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one

• ChemBase编号: 569341
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: N1(C(=O)CCC(F)(F)F)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O/c1-22(2)13-14-6-8-15(9-7-14)16-5-3-4-12-23(16)17(24)10-11-18(19,20)21/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: RSSKKHOEBDHICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: N,N-dimethyl-1-{4-[1-(4,4,4-trifluorobutanoyl)-2-piperidinyl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.17137583
• LogD (pH = 7.4): 1.801626
• Log P: 3.328333
• 摩尔折射率: 89.238 cm^3
• 极化性: 33.593964 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6