3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 570904
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-21-23-10-12-25(21)11-9-22(27)26-15-13-24(14-16-26)20-8-7-18-5-3-4-6-19(18)17-20/h3-6,10,12,20H,2,7-9,11,13-17H2,1H3
• InChIKey: RXXBRAABMSBVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6194094
• LogD (pH = 7.4): 1.9108166
• Log P: 2.661936
• 摩尔折射率: 108.3752 cm^3
• 极化性: 41.723858 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5