4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 363312
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23NO4/c23-21(24)17-6-4-16(5-7-17)18-2-1-9-22(14-18)13-15-3-8-19-20(12-15)26-11-10-25-19/h3-8,12,18H,1-2,9-11,13-14H2,(H,23,24)
• InChIKey: RKWQHFWTEDRAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9216714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6977355
• LogD (pH = 7.4): 0.6982416
• Log P: 0.70388263
• 摩尔折射率: 99.5229 cm^3
• 极化性: 38.318085 Å^3
• 极化表面积: 59.0 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: 3.59
• LOG S: -4.84
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4