3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 452723
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H25NO5/c1-26-19-12-21-20(27-8-9-28-21)11-18(19)14-23-7-3-6-17(13-23)15-4-2-5-16(10-15)22(24)25/h2,4-5,10-12,17H,3,6-9,13-14H2,1H3,(H,24,25)
• InChIKey: SDYSEDLQPMNHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7965066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5465562
• LogD (pH = 7.4): 0.527256
• Log P: 0.5506267
• 摩尔折射率: 105.9861 cm^3
• 极化性: 40.843807 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.93
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5