4-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 792635
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n(C2CCN(C(=O)Nc3ccccc3)CC2)ccn1)c1nc[nH]c1
• Canonical SMILES: O=C(N1CCC(CC1)n1ccnc1c1c[nH]cn1)Nc1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18(22-14-4-2-1-3-5-14)23-9-6-15(7-10-23)24-11-8-20-17(24)16-12-19-13-21-16/h1-5,8,11-13,15H,6-7,9-10H2,(H,19,21)(H,22,25)
• InChIKey: IRXAOAGMRXGCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(1H-imidazol-4-yl)imidazol-1-yl]-N-phenylpiperidine-1-carboxamide
• 别名: 4-(1H,1'H-2,4'-biimidazol-1-yl)-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.27178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3229426
• LogD (pH = 7.4): 1.528519
• Log P: 1.5320019
• 摩尔折射率: 106.448 cm^3
• 极化性: 36.479824 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.24
• LOG S: -2.71
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3