2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 696711
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(c2cscc2)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C15H20N2O3S/c18-13-9-16(6-7-17(13)12-3-1-2-4-12)14(15(19)20)11-5-8-21-10-11/h5,8,10,12,14H,1-4,6-7,9H2,(H,19,20)
• InChIKey: AIDNLSWVDFKXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: (4-cyclopentyl-3-oxopiperazin-1-yl)(thiophen-3-yl)acetic acid
• 别名: (4-cyclopentyl-3-oxopiperazin-1-yl)(3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4024422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57282364
• LogD (pH = 7.4): -1.0809408
• Log P: 0.9485607
• 摩尔折射率: 79.6808 cm^3
• 极化性: 31.07732 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4