N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide

• ChemBase编号: 524449
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ncc[nH]2)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(=O)N(Cc1[nH]ccn1)C)c1ccccc1
• InChI: InChI=1S/C23H27N5O3S/c1-26-10-12-28(13-11-26)32(30,31)21-15-19(18-6-4-3-5-7-18)14-20(16-21)23(29)27(2)17-22-24-8-9-25-22/h3-9,14-16H,10-13,17H2,1-2H3,(H,24,25)
• InChIKey: UFXZHBKVFFYZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(4-methylpiperazin-1-ylsulfonyl)-5-phenylbenzamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-[(4-methyl-1-piperazinyl)sulfonyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 12.6071005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2903512
• LogD (pH = 7.4): 1.4584696
• Log P: 1.4981357
• 摩尔折射率: 124.9618 cm^3
• 极化性: 49.469776 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5