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

• ChemBase编号: 726861
• 分子式: C15H18F4N2O
• 平均质量: 318.3098328
• 单一同位素质量: 318.13552609
• SMILES: N1(C(=O)CCC(F)(F)F)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F4N2O/c16-11-3-5-12(6-4-11)20-13-2-1-9-21(10-13)14(22)7-8-15(17,18)19/h3-6,13,20H,1-2,7-10H2
• InChIKey: WGSPDZKRSZMVPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.601322
• LogD (pH = 7.4): 2.6346533
• Log P: 2.6350954
• 摩尔折射率: 75.9809 cm^3
• 极化性: 27.592493 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.53
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4