N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2R)-2-methylpiperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 821314
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)N2[C@@H](CNCC2)C)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1cccc(c1)S(=O)(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-11-18-8-9-22(13)17(23)14-4-3-5-15(10-14)26(24,25)21(2)12-16-19-6-7-20-16/h3-7,10,13,18H,8-9,11-12H2,1-2H3,(H,19,20)/t13-/m1/s1
• InChIKey: JDKABXBKEZWHNN-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2R)-2-methylpiperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2R)-2-methylpiperazine-1-carbonyl]benzenesulfonamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-{[(2R)-2-methylpiperazin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.585593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1183727
• LogD (pH = 7.4): -0.79335463
• Log P: -0.11556265
• 摩尔折射率: 98.9497 cm^3
• 极化性: 38.571526 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.06
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4