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

• ChemBase编号: 498673
• 分子式: C25H30F3N3O2
• 平均质量: 461.5198096
• 单一同位素质量: 461.22901188
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(CC2)NCCc2ccc(C(F)(F)F)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1ccc(cc1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C25H30F3N3O2/c26-25(27,28)21-5-1-19(2-6-21)9-12-29-22-10-13-30(14-11-22)23-7-3-20(4-8-23)24(32)31-15-17-33-18-16-31/h1-8,22,29H,9-18H2
• InChIKey: MBQJQHXLPBCWML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4704788
• LogD (pH = 7.4): 1.0810615
• Log P: 3.6955225
• 摩尔折射率: 123.9306 cm^3
• 极化性: 45.824898 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.85
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6