2-[ethyl(methyl)amino]-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 414687
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(ncc(C(C(=O)O)N(CC)C)cc1)N1CCCCC1
• Canonical SMILES: CCN(C(c1ccc(nc1)N1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C15H23N3O2/c1-3-17(2)14(15(19)20)12-7-8-13(16-11-12)18-9-5-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: LEYVYEVUFLNPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: [ethyl(methyl)amino][6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• 别名: [ethyl(methyl)amino](6-piperidin-1-ylpyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.228447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49172664
• LogD (pH = 7.4): -0.4386501
• Log P: -0.43664122
• 摩尔折射率: 79.9064 cm^3
• 极化性: 30.289328 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.18
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5