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

• ChemBase编号: 829528
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c18-17(19,20)13-4-1-3-12(9-13)11-23-7-6-22-16(26)14(23)10-15(25)21-5-2-8-24/h1,3-4,9,14,24H,2,5-8,10-11H2,(H,21,25)(H,22,26)
• InChIKey: SIIGBSDYAHESJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.02168883
• LogD (pH = 7.4): 0.22494493
• Log P: 0.2292264
• 摩尔折射率: 89.8148 cm^3
• 极化性: 33.762627 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.91
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8