2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(2,6-dimethoxypyridin-3-yl)acetic acid

• ChemBase编号: 320135
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(c2c(nc(cc2)OC)OC)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-25-14-8-7-13(17(19-14)26-2)16(18(23)24)20-9-10-21(15(22)11-20)12-5-3-4-6-12/h7-8,12,16H,3-6,9-11H2,1-2H3,(H,23,24)
• InChIKey: KVBIGQFPSPASAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(2,6-dimethoxypyridin-3-yl)acetic acid
• IUPAC传统名: (4-cyclopentyl-3-oxopiperazin-1-yl)(2,6-dimethoxypyridin-3-yl)acetic acid
• 别名: (4-cyclopentyl-3-oxopiperazin-1-yl)(2,6-dimethoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.1593757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.30867383
• LogD (pH = 7.4): -1.7669779
• Log P: 0.8912817
• 摩尔折射率: 93.9715 cm^3
• 极化性: 36.59244 Å^3
• 极化表面积: 92.2 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: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.82
• 极化表面积: 92.2 Å^2
• 可自由旋转的化学键: 6