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

• ChemBase编号: 587227
• 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(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-14-10-22-17(23-14)19(26)25-8-3-5-16(13-25)18-21-7-9-24(18)12-15-4-2-6-20-11-15/h2,4,6-7,9-11,16H,3,5,8,12-13H2,1H3,(H,22,23)
• InChIKey: NCCMAXHHYGACIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-piperidinyl}-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): 0.005738505
• LogD (pH = 7.4): 0.79305136
• Log P: 0.8223644
• 摩尔折射率: 98.3434 cm^3
• 极化性: 37.10501 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