2-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-phenylpyridine

• ChemBase编号: 458044
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H24N4O/c1-16-20(19(10-11-23-16)17-7-4-3-5-8-17)22(27)26-13-6-9-18(15-26)21-24-12-14-25(21)2/h3-5,7-8,10-12,14,18H,6,9,13,15H2,1-2H3
• InChIKey: VFXUIAMLGLWJFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.697874
• LogD (pH = 7.4): 2.4537368
• Log P: 2.4860418
• 摩尔折射率: 106.435 cm^3
• 极化性: 41.64574 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3