methyl 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 753584
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: C1(=O)N(CC(=O)OC)CCN(C1C)Cc1c2OCOc2ccc1
• Canonical SMILES: CC1N(Cc2cccc3c2OCO3)CCN(C1=O)CC(=O)OC
• InChI: InChI=1S/C16H20N2O5/c1-11-16(20)18(9-14(19)21-2)7-6-17(11)8-12-4-3-5-13-15(12)23-10-22-13/h3-5,11H,6-10H2,1-2H3
• InChIKey: RYHOJGUITYDETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate
• 别名: methyl [4-(1,3-benzodioxol-4-ylmethyl)-3-methyl-2-oxopiperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37176186
• LogD (pH = 7.4): 0.67183566
• Log P: 0.67738557
• 摩尔折射率: 81.4464 cm^3
• 极化性: 32.196117 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.82
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5