1-[3-(1H-imidazol-2-yl)benzoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 580206
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C2CN(C(=O)c3cc(c4ncc[nH]4)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-23-11-9-22-18(23)16-6-3-10-24(13-16)19(25)15-5-2-4-14(12-15)17-20-7-8-21-17/h2,4-5,7-9,11-12,16H,3,6,10,13H2,1H3,(H,20,21)
• InChIKey: SMYBXYCAVSSDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.624123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4847237
• LogD (pH = 7.4): 1.7721308
• Log P: 1.8314189
• 摩尔折射率: 106.9206 cm^3
• 极化性: 36.8845 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.56
• LOG S: -2.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3