1-[2-(methylamino)pyridine-4-carbonyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 606996
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-20-16-13-14(7-10-21-16)17(23)22-11-8-19(9-12-22,18(24)25)26-15-5-3-2-4-6-15/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21)(H,24,25)
• InChIKey: JDWONLZVBLSDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-4-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(methylamino)pyridine-4-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[2-(methylamino)isonicotinoyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.304272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55853987
• LogD (pH = 7.4): -1.8837864
• Log P: 0.07041848
• 摩尔折射率: 97.3888 cm^3
• 极化性: 36.385437 Å^3
• 极化表面积: 91.76 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: 1.52
• LOG S: -3.09
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5