methyl 2-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]acetate

• ChemBase编号: 603451
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)Cc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cccc(c1OCC(=C)C)OC
• InChI: InChI=1S/C19H26N2O5/c1-13(2)12-26-18-14(6-5-7-16(18)24-3)11-21-9-8-20-19(23)15(21)10-17(22)25-4/h5-7,15H,1,8-12H2,2-4H3,(H,20,23)
• InChIKey: KNAXLGLQTLJTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]acetate
• 别名: methyl (1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-3-oxopiperazin-2-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.699944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1804962
• LogD (pH = 7.4): 1.3669676
• Log P: 1.3699493
• 摩尔折射率: 97.1047 cm^3
• 极化性: 38.170807 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.15
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9