2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 608747
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(OC(C(=O)O)C)cc1)C1CCCC1
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C19H26N2O4/c1-14(19(23)24)25-17-8-6-15(7-9-17)12-20-10-11-21(18(22)13-20)16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,23,24)
• InChIKey: YTPAWECTOFZPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2500107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44458494
• LogD (pH = 7.4): -1.2641635
• Log P: -0.38124505
• 摩尔折射率: 93.7868 cm^3
• 极化性: 36.746292 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6