3-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanamide

• ChemBase编号: 497520
• 分子式: C17H21F3N4O3
• 平均质量: 386.3688496
• 单一同位素质量: 386.15657521
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)N)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCC(=O)N
• InChI: InChI=1S/C17H21F3N4O3/c18-17(19,20)12-3-1-2-11(8-12)10-24-7-6-23-16(27)13(24)9-15(26)22-5-4-14(21)25/h1-3,8,13H,4-7,9-10H2,(H2,21,25)(H,22,26)(H,23,27)
• InChIKey: VLUCFDCHPAOADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanamide
• IUPAC传统名: 3-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanamide
• 别名: N~3~-({3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.564463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4834939
• LogD (pH = 7.4): -0.23686102
• Log P: -0.2325779
• 摩尔折射率: 91.2633 cm^3
• 极化性: 34.40033 Å^3
• 极化表面积: 104.53 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: -1.2
• LOG S: -2.3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8