3-(2-ethyl-1H-imidazol-1-yl)-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 507667
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(c(nnc1)CC1CCN(C(=O)CCn2c(ncc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-2-20-23-11-15-26(20)14-10-22(29)27-12-8-18(9-13-27)16-21-25-24-17-28(21)19-6-4-3-5-7-19/h3-7,11,15,17-18H,2,8-10,12-14,16H2,1H3
• InChIKey: LNMQKDNNFJGXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6471309
• LogD (pH = 7.4): 1.4445935
• Log P: 1.6415392
• 摩尔折射率: 124.3533 cm^3
• 极化性: 43.52184 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.23
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7