4-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 386793
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(nc[nH]2)C)n(C2CCN(C(=O)c3ccncc3)CC2)ccn1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H20N6O/c1-13-16(22-12-21-13)17-20-8-11-24(17)15-4-9-23(10-5-15)18(25)14-2-6-19-7-3-14/h2-3,6-8,11-12,15H,4-5,9-10H2,1H3,(H,21,22)
• InChIKey: RNBPQIJYYKLKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 1-(1-isonicotinoylpiperidin-4-yl)-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.186127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6384179
• LogD (pH = 7.4): -0.08746206
• Log P: -0.07367415
• 摩尔折射率: 104.6708 cm^3
• 极化性: 35.99511 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.94
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3