methyl 2-(3-oxo-1-{[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}piperazin-2-yl)acetate

• ChemBase编号: 688896
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)Cc1cc(c(OC(C)C)cc1)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)CN1CCNC(=O)C1CC(=O)OC
• InChI: InChI=1S/C20H28N2O4/c1-5-6-16-11-15(7-8-18(16)26-14(2)3)13-22-10-9-21-20(24)17(22)12-19(23)25-4/h5,7-8,11,14,17H,1,6,9-10,12-13H2,2-4H3,(H,21,24)
• InChIKey: SIFFQPQHRTUSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-oxo-1-{[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}piperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl [1-(3-allyl-4-isopropoxybenzyl)-3-oxopiperazin-2-yl]acetate

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.804297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9914504
• LogD (pH = 7.4): 2.4156864
• Log P: 2.4249632
• 摩尔折射率: 100.6515 cm^3
• 极化性: 39.312016 Å^3
• 极化表面积: 67.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.99
• 极化表面积: 67.87 Å^2