2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide

• ChemBase编号: 382422
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCOc1cccnc1
• InChI: InChI=1S/C24H26N4O3/c29-23(26-12-14-31-20-8-4-10-25-16-20)15-22-24(30)27-11-13-28(22)17-19-7-3-6-18-5-1-2-9-21(18)19/h1-10,16,22H,11-15,17H2,(H,26,29)(H,27,30)
• InChIKey: SUNCJTBOKXAZSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.002729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27679795
• LogD (pH = 7.4): 1.2201753
• Log P: 1.3973742
• 摩尔折射率: 117.5289 cm^3
• 极化性: 46.99363 Å^3
• 极化表面积: 83.56 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: 3.31
• LOG S: -1.79
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8