4-phenoxy-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 494064
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C1(C(=O)O)(CCN(C(=O)Cc2cnccc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O4/c22-17(13-15-5-4-10-20-14-15)21-11-8-19(9-12-21,18(23)24)25-16-6-2-1-3-7-16/h1-7,10,14H,8-9,11-13H2,(H,23,24)
• InChIKey: PVMUUIKYAFPGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(pyridin-3-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.491529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30462605
• LogD (pH = 7.4): -1.8280132
• Log P: 0.3557707
• 摩尔折射率: 90.9329 cm^3
• 极化性: 35.440388 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 1.6
• LOG S: -1.75
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5