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

• ChemBase编号: 830391
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCCn1ccnc1C
• InChI: InChI=1S/C22H30N4O/c1-18-23-10-12-24(18)11-4-7-22(27)26-15-13-25(14-16-26)21-9-8-19-5-2-3-6-20(19)17-21/h2-3,5-6,10,12,21H,4,7-9,11,13-17H2,1H3
• InChIKey: XDZAFVKOCHPKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -1.0502393
• LogD (pH = 7.4): 1.4508146
• Log P: 2.2500615
• 摩尔折射率: 108.5033 cm^3
• 极化性: 41.724335 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: 2.37
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5