4,4,4-trifluoro-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}butan-1-one

• ChemBase编号: 487374
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: N1(C(=O)CCC(F)(F)F)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-14-6-4-12(5-7-14)20-13-3-2-10-21(11-13)15(22)8-9-16(17,18)19/h4-7,13,20H,2-3,8-11H2,1H3
• InChIKey: MOVSUXVQNFWBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}butan-1-one
• 别名: N-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0964034
• LogD (pH = 7.4): 2.3307352
• Log P: 2.334722
• 摩尔折射率: 82.2277 cm^3
• 极化性: 30.33354 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.93
• LOG S: -4.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4