1-[(2-aminopyridin-3-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 440292
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)Cc1cccnc1N)C(=O)O)F
• InChI: InChI=1S/C19H22FN3O3/c1-13-4-5-15(20)16(11-13)26-19(18(24)25)6-9-23(10-7-19)12-14-3-2-8-22-17(14)21/h2-5,8,11H,6-7,9-10,12H2,1H3,(H2,21,22)(H,24,25)
• InChIKey: YPQLLBRTNVBUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1701024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28860167
• LogD (pH = 7.4): -0.3338416
• Log P: -0.2518082
• 摩尔折射率: 96.8239 cm^3
• 极化性: 36.499863 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: -5.83
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5