methyl 4-({2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamido}methyl)benzoate

• ChemBase编号: 830657
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(C(=O)OC)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H27N3O4/c1-33-26(32)20-11-9-18(10-12-20)16-28-24(30)15-23-25(31)27-13-14-29(23)17-21-7-4-6-19-5-2-3-8-22(19)21/h2-12,23H,13-17H2,1H3,(H,27,31)(H,28,30)
• InChIKey: SDTDJMVSWOUCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamido}methyl)benzoate
• IUPAC传统名: methyl 4-({2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamido}methyl)benzoate
• 别名: methyl 4-[({[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.129902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1017041
• LogD (pH = 7.4): 2.5253525
• Log P: 2.698947
• 摩尔折射率: 125.7715 cm^3
• 极化性: 49.786243 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -2.76
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7