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

• ChemBase编号: 759720
• 分子式: C17H22F3N3O4
• 平均质量: 389.3694896
• 单一同位素质量: 389.15624086
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)CO
• InChI: InChI=1S/C17H22F3N3O4/c18-17(19,20)12-3-1-2-11(6-12)8-23-5-4-21-16(27)14(23)7-15(26)22-13(9-24)10-25/h1-3,6,13-14,24-25H,4-5,7-10H2,(H,21,27)(H,22,26)
• InChIKey: SHBMCQXHPXFOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900797
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.69788784
• LogD (pH = 7.4): -0.4650517
• Log P: -0.4610683
• 摩尔折射率: 90.9119 cm^3
• 极化性: 34.46306 Å^3
• 极化表面积: 101.9 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: 4
• Log P: -0.82
• LOG S: -2.65
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8