2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

• ChemBase编号: 834029
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: c1(C(N2CCN(c3ccc(cc3)F)CC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c21-15-2-4-16(5-3-15)22-7-9-23(10-8-22)19(20(24)25)14-1-6-17-18(13-14)27-12-11-26-17/h1-6,13,19H,7-12H2,(H,24,25)
• InChIKey: UDAQMLZHUIBJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0531807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28042388
• LogD (pH = 7.4): 0.177211
• Log P: 0.2815428
• 摩尔折射率: 98.153 cm^3
• 极化性: 37.431526 Å^3
• 极化表面积: 62.24 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: 3.12
• LOG S: -6.65
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4