6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 709971
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2ncc(C(=O)O)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)9-3-10-24-13-8-20-18(24)15-6-11-23(12-7-15)17-5-4-16(14-21-17)19(25)26/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3,(H,25,26)
• InChIKey: CLSNYLOTASVRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 6-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• 别名: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9780525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8176842
• LogD (pH = 7.4): -1.1881574
• Log P: -1.0680168
• 摩尔折射率: 102.8723 cm^3
• 极化性: 38.36735 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: 1.09
• LOG S: -2.74
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7