1-[(5-ethylpyridin-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 323948
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-16-5-6-17(22-12-16)14-23-10-8-20(9-11-23,19(24)25)26-18-7-4-15(2)21-13-18/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,25)
• InChIKey: QSLDJPRCUVQFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0088525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8012371
• LogD (pH = 7.4): -0.9544408
• Log P: -0.72067946
• 摩尔折射率: 98.107 cm^3
• 极化性: 38.37334 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.53
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6