1-[4-(morpholine-4-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 313582
• 分子式: C24H28F3N3O3
• 平均质量: 463.4926296
• 单一同位素质量: 463.20827643
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NCc3cc(OC(F)(F)F)ccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C24H28F3N3O3/c25-24(26,27)33-22-3-1-2-18(16-22)17-28-20-8-10-29(11-9-20)21-6-4-19(5-7-21)23(31)30-12-14-32-15-13-30/h1-7,16,20,28H,8-15,17H2
• InChIKey: IUQLIWVEXKZERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[3-(trifluoromethoxy)benzyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7814869
• LogD (pH = 7.4): 1.8479686
• Log P: 3.9601245
• 摩尔折射率: 116.2722 cm^3
• 极化性: 44.808674 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.14
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6