1-(6-methylpyridine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 416062
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-14-6-5-9-16(20-14)17(22)21-12-10-19(11-13-21,18(23)24)25-15-7-3-2-4-8-15/h2-9H,10-13H2,1H3,(H,23,24)
• InChIKey: RJIRGYPSEUAIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(6-methylpyridin-2-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.327737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25439125
• LogD (pH = 7.4): -1.4970826
• Log P: 1.7163589
• 摩尔折射率: 91.101 cm^3
• 极化性: 35.162476 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.11
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4