4-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-1-(4-methylbenzoyl)piperidine

• ChemBase编号: 793336
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(C2CCN(C(=O)c3ccc(cc3)C)CC2)ccn1)c1ncc[nH]1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-14-2-4-15(5-3-14)19(25)23-11-6-16(7-12-23)24-13-10-22-18(24)17-20-8-9-21-17/h2-5,8-10,13,16H,6-7,11-12H2,1H3,(H,20,21)
• InChIKey: BTQIOVIUGSHPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-1-(4-methylbenzoyl)piperidine
• IUPAC传统名: 4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1-(4-methylbenzoyl)piperidine
• 别名: 1-[1-(4-methylbenzoyl)piperidin-4-yl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 11.234577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.838772
• LogD (pH = 7.4): 1.9813082
• Log P: 1.9835932
• 摩尔折射率: 117.3653 cm^3
• 极化性: 36.221085 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: 1.74
• LOG S: -3.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3