4-({2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 829366
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-14-11-22-17(23-14)19(26)25-9-2-3-16(13-25)18-21-8-10-24(18)12-15-4-6-20-7-5-15/h4-8,10-11,16H,2-3,9,12-13H2,1H3,(H,22,23)
• InChIKey: LLSDSGBNCMWQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 11.242342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09509881
• LogD (pH = 7.4): 0.7906007
• Log P: 0.8223644
• 摩尔折射率: 98.3434 cm^3
• 极化性: 37.10341 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.78
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4