N-(3,4-dichlorophenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 442399
• 分子式: C16H19Cl2N5O
• 平均质量: 368.26096
• 单一同位素质量: 367.09666561
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H19Cl2N5O/c1-21-5-4-19-15(21)11-22-6-8-23(9-7-22)16(24)20-12-2-3-13(17)14(18)10-12/h2-5,10H,6-9,11H2,1H3,(H,20,24)
• InChIKey: PFPYHSBMNVTWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dichlorophenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3,4-dichlorophenyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(3,4-dichlorophenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.120723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6770726
• LogD (pH = 7.4): 2.2617128
• Log P: 2.2828174
• 摩尔折射率: 96.8419 cm^3
• 极化性: 36.497543 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3