2-chloro-5-{5-[(4-propylpiperazin-1-yl)methyl]furan-2-yl}benzoic acid

• ChemBase编号: 726194
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(cc(c2oc(cc2)CN2CCN(CC2)CCC)ccc1Cl)C(=O)O
• Canonical SMILES: CCCN1CCN(CC1)Cc1ccc(o1)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-2-7-21-8-10-22(11-9-21)13-15-4-6-18(25-15)14-3-5-17(20)16(12-14)19(23)24/h3-6,12H,2,7-11,13H2,1H3,(H,23,24)
• InChIKey: LZTIPYDUUPJNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{5-[(4-propylpiperazin-1-yl)methyl]furan-2-yl}benzoic acid
• IUPAC传统名: 2-chloro-5-{5-[(4-propylpiperazin-1-yl)methyl]furan-2-yl}benzoic acid
• 别名: 2-chloro-5-{5-[(4-propylpiperazin-1-yl)methyl]-2-furyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.4302027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7980515
• LogD (pH = 7.4): 0.7669514
• Log P: 0.7982063
• 摩尔折射率: 99.389 cm^3
• 极化性: 39.40614 Å^3
• 极化表面积: 56.92 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: 3.03
• LOG S: -4.43
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6