3,5-dimethoxy-2-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 663290
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C17H25NO5/c1-21-11-12-5-4-6-18(9-12)10-15-14(17(19)20)7-13(22-2)8-16(15)23-3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,20)
• InChIKey: YXGDVAMVSRWVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.776589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0104183
• LogD (pH = 7.4): -1.0303551
• Log P: -1.0105393
• 摩尔折射率: 87.978 cm^3
• 极化性: 33.933193 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.25
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7