2-(2H-1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 795663
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H22N2O5/c23-20(24)19(15-3-4-17-18(10-15)27-13-26-17)22-8-5-16(6-9-22)25-12-14-2-1-7-21-11-14/h1-4,7,10-11,16,19H,5-6,8-9,12-13H2,(H,23,24)
• InChIKey: LLDHMKFKCIGTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: 2H-1,3-benzodioxol-5-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• 别名: 1,3-benzodioxol-5-yl[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8383887
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0926458
• LogD (pH = 7.4): -1.0507463
• Log P: -1.0414659
• 摩尔折射率: 97.1287 cm^3
• 极化性: 38.241074 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: 2.2
• LOG S: -4.55
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 6