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

• ChemBase编号: 404161
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: C(C(=O)N(C(C1CC1)C1CC1)C)C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C1CC1)C1CC1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c1-27(20(15-5-6-15)16-7-8-16)19(29)12-18-21(30)26-9-10-28(18)13-14-3-2-4-17(11-14)22(23,24)25/h2-4,11,15-16,18,20H,5-10,12-13H2,1H3,(H,26,30)
• InChIKey: OZHAWUYDRMHDML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.819993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4286358
• LogD (pH = 7.4): 2.6991358
• Log P: 2.7039664
• 摩尔折射率: 107.108 cm^3
• 极化性: 40.76305 Å^3
• 极化表面积: 52.65 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: 3.89
• LOG S: -3.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7