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

• ChemBase编号: 373915
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-23-12-8-22-18(23)19(26)24-10-5-15(6-11-24)17-21-9-13-25(17)14-16-4-2-3-7-20-16/h2-4,7-9,12-13,15H,5-6,10-11,14H2,1H3
• InChIKey: GKXPCAWLJJJDCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.084435716
• LogD (pH = 7.4): 0.81131274
• Log P: 0.8402347
• 摩尔折射率: 98.2804 cm^3
• 极化性: 37.10117 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.36
• LOG S: -1.46
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4