4-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-pyrrol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 554303
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(Cn3cccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H24N4O/c1-23-15-10-22-20(23)18-8-13-25(14-9-18)21(26)19-6-4-17(5-7-19)16-24-11-2-3-12-24/h2-7,10-12,15,18H,8-9,13-14,16H2,1H3
• InChIKey: LRNLZLRQJCKESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-pyrrol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[4-(pyrrol-1-ylmethyl)benzoyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-pyrrol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1013541
• LogD (pH = 7.4): 2.764611
• Log P: 2.7972445
• 摩尔折射率: 103.2863 cm^3
• 极化性: 38.868668 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.66
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4