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

• ChemBase编号: 337995
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCCOc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c24-18(21-9-4-12-26-16-7-3-8-20-14-16)13-17-19(25)22-10-11-23(17)15-5-1-2-6-15/h3,7-8,14-15,17H,1-2,4-6,9-13H2,(H,21,24)(H,22,25)
• InChIKey: GBCWSUOLFSXGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0078793
• LogD (pH = 7.4): -0.2835943
• Log P: 0.09808585
• 摩尔折射率: 97.7447 cm^3
• 极化性: 38.393307 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: 2.11
• LOG S: -1.42
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8