2-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 552734
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O/c1-14-6-3-4-8-18(14)17-7-5-11-24(13-17)21(25)16-9-10-19-20(12-16)23-15(2)22-19/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,22,23)
• InChIKey: IKLIDMMIGQFAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2610617
• LogD (pH = 7.4): 3.5379698
• Log P: 3.5431254
• 摩尔折射率: 100.0308 cm^3
• 极化性: 39.110374 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2