2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-[3-(methoxymethyl)phenyl]acetic acid

• ChemBase编号: 364420
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(c2cc(COC)ccc2)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COCc1cccc(c1)C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-25-13-14-5-4-6-15(11-14)18(19(23)24)20-9-10-21(17(22)12-20)16-7-2-3-8-16/h4-6,11,16,18H,2-3,7-10,12-13H2,1H3,(H,23,24)
• InChIKey: NCZYTGYSILGRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-[3-(methoxymethyl)phenyl]acetic acid
• IUPAC传统名: (4-cyclopentyl-3-oxopiperazin-1-yl)[3-(methoxymethyl)phenyl]acetic acid
• 别名: (4-cyclopentyl-3-oxopiperazin-1-yl)[3-(methoxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1221404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27072725
• LogD (pH = 7.4): -1.2869674
• Log P: 0.6917677
• 摩尔折射率: 94.1421 cm^3
• 极化性: 36.755337 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: 2.39
• LOG S: -5.84
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6