5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 579604
• 分子式: C21H28F3N3O3
• 平均质量: 427.4605296
• 单一同位素质量: 427.20827643
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCOC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O3/c1-30-12-11-25-7-9-26(10-8-25)20(29)17-5-6-19(28)27(15-17)14-16-3-2-4-18(13-16)21(22,23)24/h2-4,13,17H,5-12,14-15H2,1H3
• InChIKey: OLIVFHBIPOZGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15231358
• LogD (pH = 7.4): 1.4042221
• Log P: 1.5101626
• 摩尔折射率: 107.137 cm^3
• 极化性: 40.39549 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.47
• LOG S: -1.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5