4,4,4-trifluoro-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)butan-1-one

• ChemBase编号: 571095
• 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)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-13(2)14-5-7-15(8-6-14)22-16-4-3-11-23(12-16)17(24)9-10-18(19,20)21/h5-8,13,16,22H,3-4,9-12H2,1-2H3
• InChIKey: ADDVETJGYBBFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}butan-1-one
• 别名: N-(4-isopropylphenyl)-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): 3.6785364
• LogD (pH = 7.4): 3.7366092
• Log P: 3.7374024
• 摩尔折射率: 89.9553 cm^3
• 极化性: 33.16334 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4