4-(4-chlorophenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 612665
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H25ClN4O/c1-22-10-9-21-18(22)15-23-11-13-24(14-12-23)19(25)4-2-3-16-5-7-17(20)8-6-16/h5-10H,2-4,11-15H2,1H3
• InChIKey: SNYILRCYDKIJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8824146
• LogD (pH = 7.4): 2.4730473
• Log P: 2.4945507
• 摩尔折射率: 100.8292 cm^3
• 极化性: 38.938423 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6