5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethylpyridine

• ChemBase编号: 407402
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-13-18(2)25-14-21(17)23(28)27-11-6-9-20(16-27)22-24-10-12-26(22)15-19-7-4-3-5-8-19/h3-5,7-8,10,12-14,20H,6,9,11,15-16H2,1-2H3
• InChIKey: LVYCQYVJCNIXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethylpyridine
• IUPAC传统名: 5-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethylpyridine
• 别名: 5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2,4-dimethylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2052083
• LogD (pH = 7.4): 3.0464077
• Log P: 3.076711
• 摩尔折射率: 110.9526 cm^3
• 极化性: 42.035305 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4