methyl 2-[N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetate

• ChemBase编号: 733805
• 分子式: C18H22F3N3O4
• 平均质量: 401.3801896
• 单一同位素质量: 401.15624086
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O4/c1-23(11-16(26)28-2)15(25)9-14-17(27)22-6-7-24(14)10-12-4-3-5-13(8-12)18(19,20)21/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,22,27)
• InChIKey: LSMMVESSWNGSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetate
• 别名: methyl N-methyl-N-({3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)glycinate

理论计算性质

JChem

• Acid pKa: 12.559812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40502256
• LogD (pH = 7.4): 0.7014306
• Log P: 0.7069221
• 摩尔折射率: 94.4075 cm^3
• 极化性: 35.80781 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6