methyl 2-{N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamido}acetate

• ChemBase编号: 423564
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H25N3O4/c1-23(14-20(26)28-2)19(25)12-18-21(27)22-10-11-24(18)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,18H,10-14H2,1-2H3,(H,22,27)
• InChIKey: WYOQUPRIAFEQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamido}acetate
• IUPAC传统名: methyl 2-{N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamido}acetate
• 别名: methyl N-methyl-N-{[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.23242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8545174
• LogD (pH = 7.4): 0.61743736
• Log P: 0.81855035
• 摩尔折射率: 104.884 cm^3
• 极化性: 42.06087 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -0.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6