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

• ChemBase编号: 861672
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(c2cc3c(OCCO3)cc2)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C19H24N2O5/c22-17-12-20(7-8-21(17)14-3-1-2-4-14)18(19(23)24)13-5-6-15-16(11-13)26-10-9-25-15/h5-6,11,14,18H,1-4,7-10,12H2,(H,23,24)
• InChIKey: QGBSYVREPPOJAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35431117
• LogD (pH = 7.4): -1.8524634
• Log P: 0.41838408
• 摩尔折射率: 93.5324 cm^3
• 极化性: 36.731247 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.88
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4