5-chloro-6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 696684
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(C2CN(c3ncc(C(=O)O)cc3Cl)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C18H24ClN5O2/c1-22(2)8-9-23-7-5-20-16(23)13-4-3-6-24(12-13)17-15(19)10-14(11-21-17)18(25)26/h5,7,10-11,13H,3-4,6,8-9,12H2,1-2H3,(H,25,26)
• InChIKey: PFOUSISZANIZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• 别名: 5-chloro-6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8862814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0781153
• LogD (pH = 7.4): -0.29601887
• Log P: -0.2953179
• 摩尔折射率: 102.6577 cm^3
• 极化性: 38.45429 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6