N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 654214
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CC=C)(CNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1)O
• InChI: InChI=1S/C23H31N3O3/c1-3-12-23(29,13-4-2)18-25-21(27)17-20-22(28)24-14-16-26(20)15-8-11-19-9-6-5-7-10-19/h3-11,20,29H,1-2,12-18H2,(H,24,28)(H,25,27)/b11-8+
• InChIKey: AWKTUOIPBDMQOC-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.939517
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.230891
• LogD (pH = 7.4): 1.9036349
• Log P: 1.9246917
• 摩尔折射率: 116.6895 cm^3
• 极化性: 44.81998 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.07
• LOG S: -2.62
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 11