2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 830526
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O5/c24-21(25)20(16-3-4-18-19(12-16)27-11-10-26-18)23-8-5-17(6-9-23)28-14-15-2-1-7-22-13-15/h1-4,7,12-13,17,20H,5-6,8-11,14H2,(H,24,25)
• InChIKey: BUOIEISURLOCNO-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-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9264522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.202688
• LogD (pH = 7.4): -1.1593698
• Log P: -1.1509361
• 摩尔折射率: 102.3192 cm^3
• 极化性: 40.07912 Å^3
• 极化表面积: 81.12 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: 7
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.49
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 6