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

• ChemBase编号: 334016
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(N2CC(c3n(ccn3)CCN(C)C)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncccc1C(=O)O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)11-12-22-10-8-20-16(22)14-5-4-9-23(13-14)17-15(18(24)25)6-3-7-19-17/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3,(H,24,25)
• InChIKey: SBKRCCWGPVCUMR-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)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• 别名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4423196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5611293
• LogD (pH = 7.4): -0.93885905
• Log P: -0.89831334
• 摩尔折射率: 97.8529 cm^3
• 极化性: 36.531006 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: 0.4
• LOG S: -2.05
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6