1-[(2-aminopyridin-3-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 773341
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)C)CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-14-4-6-16(7-5-14)25-19(18(23)24)8-11-22(12-9-19)13-15-3-2-10-21-17(15)20/h2-7,10H,8-9,11-13H2,1H3,(H2,20,21)(H,23,24)
• InChIKey: CKVMCTHPPAVWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.212957
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43683758
• LogD (pH = 7.4): -0.45738047
• Log P: -0.39953828
• 摩尔折射率: 96.6075 cm^3
• 极化性: 36.80365 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.7
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5