3-(3-methoxypropyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 623805
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)O)(CN(C2CCN(c3c(C)cccc3)CC2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C1CCN(CC1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H34N2O3/c1-18-7-3-4-8-20(18)23-14-9-19(10-15-23)24-13-5-11-22(17-24,21(25)26)12-6-16-27-2/h3-4,7-8,19H,5-6,9-17H2,1-2H3,(H,25,26)
• InChIKey: BBUKQWVUDVZFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[1-(2-methylphenyl)piperidin-4-yl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1'-(2-methylphenyl)-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5001514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75362307
• LogD (pH = 7.4): 0.7708595
• Log P: 0.7707342
• 摩尔折射率: 109.5897 cm^3
• 极化性: 42.12748 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7