methyl N-{2-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 705298
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)OC)C(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)NCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H21N3O5/c1-11-9-19(12-4-6-13(23-2)7-5-12)15(21)10-18(11)14(20)8-17-16(22)24-3/h4-7,11H,8-10H2,1-3H3,(H,17,22)
• InChIKey: LRILFSRVUDNYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[4-(4-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.286459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20519821
• LogD (pH = 7.4): -0.2051987
• Log P: -0.20519821
• 摩尔折射率: 85.0772 cm^3
• 极化性: 33.091717 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.28
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5