2-(2H-1,3-benzodioxol-5-yl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 631556
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(N2CCN(Cc3ncccc3C)CC2)C(=O)O)cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N3O4/c1-14-3-2-6-21-16(14)12-22-7-9-23(10-8-22)19(20(24)25)15-4-5-17-18(11-15)27-13-26-17/h2-6,11,19H,7-10,12-13H2,1H3,(H,24,25)
• InChIKey: JBUQUWVEZBRKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: 2H-1,3-benzodioxol-5-yl({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: 1,3-benzodioxol-5-yl{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.90676016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.59620845
• LogD (pH = 7.4): -0.66773015
• Log P: -0.5643449
• 摩尔折射率: 99.2223 cm^3
• 极化性: 38.983673 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.92
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5