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

• ChemBase编号: 337966
• 分子式: C27H35F3N4O
• 平均质量: 488.5882096
• 单一同位素质量: 488.27629642
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(CC2)NCCc2ccc(C(F)(F)F)cc2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H35F3N4O/c1-2-32-17-19-34(20-18-32)26(35)22-5-9-25(10-6-22)33-15-12-24(13-16-33)31-14-11-21-3-7-23(8-4-21)27(28,29)30/h3-10,24,31H,2,11-20H2,1H3
• InChIKey: ILMJTGNDRUCZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]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): -0.7947731
• LogD (pH = 7.4): 1.2966849
• Log P: 4.1179504
• 摩尔折射率: 135.6548 cm^3
• 极化性: 50.289867 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.91
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6