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

• ChemBase编号: 463847
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c30-25(27-15-7-10-20-8-2-1-3-9-20)18-24-26(31)28-16-17-29(24)19-22-13-6-12-21-11-4-5-14-23(21)22/h1-6,8-9,11-14,24H,7,10,15-19H2,(H,27,30)(H,28,31)
• InChIKey: RARQBQSRZHNKNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8238094
• LogD (pH = 7.4): 3.2524805
• Log P: 3.4287
• 摩尔折射率: 123.1022 cm^3
• 极化性: 49.10328 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.55
• LOG S: -3.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8