1-[3-(methylcarbamoyl)pyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 536947
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-20-17(23)15-8-5-11-21-16(15)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,20,23)(H,24,25)
• InChIKey: AFASVLPWBRGQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3377533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.076980986
• LogD (pH = 7.4): -1.4262979
• Log P: 0.40499216
• 摩尔折射率: 96.7269 cm^3
• 极化性: 36.386333 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: 1.44
• LOG S: -3.02
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5