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

• ChemBase编号: 498253
• 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)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-14-11-22-17(23-14)19(26)24-8-4-16(5-9-24)18-21-7-10-25(18)13-15-3-2-6-20-12-15/h2-3,6-7,10-12,16H,4-5,8-9,13H2,1H3,(H,22,23)
• InChIKey: FFJGMOBJBQDZEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16411519
• LogD (pH = 7.4): 0.63554114
• Log P: 0.66645694
• 摩尔折射率: 98.4974 cm^3
• 极化性: 37.105103 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: -1.75
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4