1-(3,5-dichloro-4-methylbenzoyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 728505
• 分子式: C17H20Cl2N4O
• 平均质量: 367.2729
• 单一同位素质量: 366.10141664
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H20Cl2N4O/c1-12-14(18)9-13(10-15(12)19)17(24)23-7-5-22(6-8-23)11-16-20-3-4-21(16)2/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: NXARYDRSAOVTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-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): 2.141636
• LogD (pH = 7.4): 2.7225492
• Log P: 2.7427142
• 摩尔折射率: 97.4218 cm^3
• 极化性: 36.879425 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3