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

• ChemBase编号: 863242
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-25-15-6-2-3-7-16(15)26-19(18(23)24)8-11-22(12-9-19)13-14-5-4-10-21-17(14)20/h2-7,10H,8-9,11-13H2,1H3,(H2,20,21)(H,23,24)
• InChIKey: XJGSULXFLHJPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0137658
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1057484
• LogD (pH = 7.4): -1.1442477
• Log P: -1.0691384
• 摩尔折射率: 98.0295 cm^3
• 极化性: 37.573105 Å^3
• 极化表面积: 97.91 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: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -5.27
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 6