methyl 4-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate

• ChemBase编号: 435534
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C19H27N3O5/c1-26-16-7-4-3-6-14(16)13-22-11-10-21-19(25)15(22)12-17(23)20-9-5-8-18(24)27-2/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,20,23)(H,21,25)
• InChIKey: MTFZGSWBUWXBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• IUPAC传统名: methyl 4-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• 别名: methyl 4-({[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 13.891936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67875695
• LogD (pH = 7.4): -0.045294397
• Log P: -0.026599776
• 摩尔折射率: 99.4547 cm^3
• 极化性: 38.968372 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.07
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8