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

• ChemBase编号: 630594
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCC1CC1
• InChI: InChI=1S/C18H22F3N3O2/c19-18(20,21)14-3-1-2-13(8-14)11-24-7-6-22-17(26)15(24)9-16(25)23-10-12-4-5-12/h1-3,8,12,15H,4-7,9-11H2,(H,22,26)(H,23,25)
• InChIKey: BQIRVQBNFPMUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.641134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3890318
• LogD (pH = 7.4): 1.6356667
• Log P: 1.639946
• 摩尔折射率: 90.5991 cm^3
• 极化性: 34.184536 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7