1-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 576796
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(Cc2cc(c(cc2)OCC)CO)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC(CC1)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C21H32N2O4/c1-2-27-20-6-5-16(12-18(20)15-24)13-22-10-7-19(8-11-22)23-9-3-4-17(14-23)21(25)26/h5-6,12,17,19,24H,2-4,7-11,13-15H2,1H3,(H,25,26)
• InChIKey: FKPCYWAOKBTXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid
• 别名: 1'-[4-ethoxy-3-(hydroxymethyl)benzyl]-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.699693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2689447
• LogD (pH = 7.4): -1.1931448
• Log P: -1.142042
• 摩尔折射率: 106.3074 cm^3
• 极化性: 41.34662 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 1.64
• LOG S: -5.42
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7