4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase编号: 665102
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)ncn[nH]1
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C16H22N6O/c23-16(14-18-11-19-20-14)21-7-4-13(5-8-21)15-17-6-9-22(15)10-12-2-1-3-12/h6,9,11-13H,1-5,7-8,10H2,(H,18,19,20)
• InChIKey: LDTINYYHOPGOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 5.927992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22658183
• LogD (pH = 7.4): -0.1478261
• Log P: 0.36006182
• 摩尔折射率: 87.8999 cm^3
• 极化性: 32.422916 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.84
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4