1-{1-[(3-carboxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 337311
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N2CCC(C(=O)O)CC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-27-18-3-2-14(12-17(18)20(25)26)13-21-8-6-16(7-9-21)22-10-4-15(5-11-22)19(23)24/h2-3,12,15-16H,4-11,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: HJEGCNALVVPKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-carboxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{1-[(3-carboxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• 别名: 1'-(3-carboxy-4-methoxybenzyl)-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.143643
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5426803
• LogD (pH = 7.4): -4.2001486
• Log P: -3.5547512
• 摩尔折射率: 102.1531 cm^3
• 极化性: 39.40472 Å^3
• 极化表面积: 90.31 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: 2
• Log P: 1.61
• LOG S: -5.39
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6