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

• ChemBase编号: 683068
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nc(C)ccc1C(=O)O)C
• InChI: InChI=1S/C19H27N5O2/c1-14-6-7-16(19(25)26)18(21-14)24-9-4-5-15(13-24)17-20-8-10-23(17)12-11-22(2)3/h6-8,10,15H,4-5,9,11-13H2,1-3H3,(H,25,26)
• InChIKey: KZGGQRXJRZQNCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.655612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9852023
• LogD (pH = 7.4): -0.9498596
• Log P: -0.80688137
• 摩尔折射率: 102.4444 cm^3
• 极化性: 38.29345 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: 0.86
• LOG S: -2.54
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6