N-methyl-N-(oxan-4-ylmethyl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 365576
• 分子式: C21H28F3N3O3
• 平均质量: 427.4605296
• 单一同位素质量: 427.20827643
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O3/c1-26(13-15-5-9-30-10-6-15)19(28)12-18-20(29)25-7-8-27(18)14-16-3-2-4-17(11-16)21(22,23)24/h2-4,11,15,18H,5-10,12-14H2,1H3,(H,25,29)
• InChIKey: HQRXLOIBYSGMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-ylmethyl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-(oxan-4-ylmethyl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.783068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.215921
• LogD (pH = 7.4): 1.4996747
• Log P: 1.5048316
• 摩尔折射率: 106.8473 cm^3
• 极化性: 40.39555 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.42
• LOG S: -1.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6