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

• ChemBase编号: 829389
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nc(C)ccc1C(=O)O)C
• InChI: InChI=1S/C20H29N5O2/c1-15-7-8-17(20(26)27)19(22-15)25-11-4-6-16(14-25)18-21-9-13-24(18)12-5-10-23(2)3/h7-9,13,16H,4-6,10-12,14H2,1-3H3,(H,26,27)
• InChIKey: HWKYHKZZZWYBDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.655664
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1775813
• LogD (pH = 7.4): -1.0441109
• Log P: -0.806631
• 摩尔折射率: 107.3098 cm^3
• 极化性: 40.131744 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.83
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7