N-(3-fluorophenyl)-1-(2,3,6-trifluorobenzoyl)piperidin-3-amine

• ChemBase编号: 364114
• 分子式: C18H16F4N2O
• 平均质量: 352.3260528
• 单一同位素质量: 352.11987602
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)c(c(ccc1F)F)F
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H16F4N2O/c19-11-3-1-4-12(9-11)23-13-5-2-8-24(10-13)18(25)16-14(20)6-7-15(21)17(16)22/h1,3-4,6-7,9,13,23H,2,5,8,10H2
• InChIKey: ZULAAYOLPJZGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-1-(2,3,6-trifluorobenzoyl)piperidin-3-amine
• IUPAC传统名: N-(3-fluorophenyl)-1-(2,3,6-trifluorobenzoyl)piperidin-3-amine
• 别名: N-(3-fluorophenyl)-1-(2,3,6-trifluorobenzoyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.943386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5738122
• LogD (pH = 7.4): 3.582004
• Log P: 3.5821095
• 摩尔折射率: 87.2894 cm^3
• 极化性: 31.263916 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3