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

• ChemBase编号: 642202
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C25H28N4O3/c30-24(27-11-4-14-32-22-7-3-10-26-17-22)16-23-25(31)28-12-13-29(23)18-19-8-9-20-5-1-2-6-21(20)15-19/h1-3,5-10,15,17,23H,4,11-14,16,18H2,(H,27,30)(H,28,31)
• InChIKey: XHRGMAKHUCGLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.145814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1467252
• LogD (pH = 7.4): 1.374417
• Log P: 1.4573338
• 摩尔折射率: 122.3943 cm^3
• 极化性: 48.836754 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.64
• LOG S: -2.65
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9