1-[2-(methylamino)pyridine-3-carbonyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 606541
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-20-16-15(8-5-11-21-16)17(23)22-12-9-19(10-13-22,18(24)25)26-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,24,25)
• InChIKey: WGSWEXMSEIGYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3016083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19829209
• LogD (pH = 7.4): -1.1419423
• Log P: 0.57285106
• 摩尔折射率: 97.3888 cm^3
• 极化性: 36.38681 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: 2.39
• LOG S: -3.83
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5