methyl 4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanoate

• ChemBase编号: 370809
• 分子式: C21H28F3N3O3
• 平均质量: 427.4605296
• 单一同位素质量: 427.20827643
• SMILES: N1(C(=O)CCC(=O)OC)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O3/c1-30-20(29)8-7-19(28)27-9-3-6-18(15-27)26-12-10-25(11-13-26)17-5-2-4-16(14-17)21(22,23)24/h2,4-5,14,18H,3,6-13,15H2,1H3
• InChIKey: JEGZGJXGRGZHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)butanoate
• 别名: methyl 4-oxo-4-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)butanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36472574
• LogD (pH = 7.4): 2.0517836
• Log P: 2.488118
• 摩尔折射率: 107.6743 cm^3
• 极化性: 40.40259 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: 2.95
• LOG S: -3.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5