4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 503515
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c1-25-19-7-3-5-18(20(19)26-2)14-22-12-4-6-17(13-22)15-8-10-16(11-9-15)21(23)24/h3,5,7-11,17H,4,6,12-14H2,1-2H3,(H,23,24)
• InChIKey: UCRBPBNCDFIZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(2,3-dimethoxybenzyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.926734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8704305
• LogD (pH = 7.4): 0.8678586
• Log P: 0.8765644
• 摩尔折射率: 101.4919 cm^3
• 极化性: 39.045967 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.93
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6