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

• ChemBase编号: 421655
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H24ClN5O2/c1-3-26-16-5-4-14(12-15(16)19)21-18(25)24-10-8-23(9-11-24)13-17-20-6-7-22(17)2/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: YOHIBPRRAJUVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6709175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2705728
• LogD (pH = 7.4): 1.8567063
• Log P: 1.8779093
• 摩尔折射率: 103.2489 cm^3
• 极化性: 38.952442 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.9
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5