N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 547179
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-28(15-13-20-7-3-2-4-8-20)25(30)18-24-26(31)27-14-16-29(24)19-21-11-12-22-9-5-6-10-23(22)17-21/h2-12,17,24H,13-16,18-19H2,1H3,(H,27,31)
• InChIKey: AAHLDZRPGIISLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.334735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9295064
• LogD (pH = 7.4): 3.1187308
• Log P: 3.2078073
• 摩尔折射率: 123.3979 cm^3
• 极化性: 49.102333 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.56
• LOG S: -3.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7