6-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 381028
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc(C(=O)O)ccc2)CC1)O
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H22N4O3/c1-20-10-7-18-16(20)15(22)12-5-8-21(9-6-12)11-13-3-2-4-14(19-13)17(23)24/h2-4,7,10,12,15,22H,5-6,8-9,11H2,1H3,(H,23,24)
• InChIKey: ANFJJWLUYMXMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid
• 别名: 6-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3233204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9902059
• LogD (pH = 7.4): -2.0825431
• Log P: -1.8343922
• 摩尔折射率: 88.8845 cm^3
• 极化性: 34.262993 Å^3
• 极化表面积: 91.48 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: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -0.94
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5