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

• ChemBase编号: 442269
• 分子式: C24H28F3N3O2
• 平均质量: 447.4932296
• 单一同位素质量: 447.21336181
• SMILES: C(c1c(CNC2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccccc1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C24H28F3N3O2/c25-24(26,27)22-4-2-1-3-19(22)17-28-20-9-11-29(12-10-20)21-7-5-18(6-8-21)23(31)30-13-15-32-16-14-30/h1-8,20,28H,9-17H2
• InChIKey: HMGGECJYJHCODZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2308009
• LogD (pH = 7.4): 1.3118145
• Log P: 3.4068615
• 摩尔折射率: 119.1756 cm^3
• 极化性: 44.066887 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: 3.51
• LOG S: -4.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5