2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid

• ChemBase编号: 403071
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(C(N2CCN(c3ncc(cc3)Cl)CC2)C(=O)O)c2OCCc2ccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C19H20ClN3O3/c20-14-4-5-16(21-12-14)22-7-9-23(10-8-22)17(19(24)25)15-3-1-2-13-6-11-26-18(13)15/h1-5,12,17H,6-11H2,(H,24,25)
• InChIKey: ZHUORBAGRUFYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-7-yl)acetic acid
• IUPAC传统名: [4-(5-chloropyridin-2-yl)piperazin-1-yl](2,3-dihydro-1-benzofuran-7-yl)acetic acid
• 别名: [4-(5-chloropyridin-2-yl)piperazin-1-yl](2,3-dihydro-1-benzofuran-7-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0358175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48376393
• LogD (pH = 7.4): 0.3792866
• Log P: 0.48336998
• 摩尔折射率: 99.7134 cm^3
• 极化性: 37.974987 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.86
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4