6-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 409788
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(CN(c2ncc(C(=O)O)cc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-4-13-10-17(7-8-18(13)11(2)3)14-6-5-12(9-16-14)15(19)20/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: AYHSHXRJWQIXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-(3-ethyl-4-isopropylpiperazin-1-yl)pyridine-3-carboxylic acid
• 别名: 6-(3-ethyl-4-isopropyl-1-piperazinyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.7839506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18434408
• LogD (pH = 7.4): -0.069820695
• Log P: -0.061700866
• 摩尔折射率: 80.0597 cm^3
• 极化性: 30.268486 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.38
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4