2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 443470
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(CC(=O)N(CC#C)CC=C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1C1CCCC1)CC#C
• InChI: InChI=1S/C17H25N3O2/c1-3-10-19(11-4-2)16(21)13-15-17(22)18-9-12-20(15)14-7-5-6-8-14/h1,4,14-15H,2,5-13H2,(H,18,22)
• InChIKey: SBAPIOWAXWAHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.34116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1655129
• LogD (pH = 7.4): 0.45844564
• Log P: 0.79475784
• 摩尔折射率: 86.1236 cm^3
• 极化性: 33.190205 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -0.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7