N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 326808
• 分子式: C24H27F4N3O2
• 平均质量: 465.4836928
• 单一同位素质量: 465.20394
• SMILES: C(c1cc(c(CNC2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C24H27F4N3O2/c25-22-15-19(24(26,27)28)4-1-18(22)16-29-20-7-9-30(10-8-20)21-5-2-17(3-6-21)23(32)31-11-13-33-14-12-31/h1-6,15,20,29H,7-14,16H2
• InChIKey: KPWFZMRAXIMVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54328626
• LogD (pH = 7.4): 2.0603812
• Log P: 3.5495634
• 摩尔折射率: 119.392 cm^3
• 极化性: 43.82759 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5