N-(2-methoxy-2-methylpropyl)-3-{[(1-methylpiperidin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 530987
• 分子式: C19H31N3O4S
• 平均质量: 397.53214
• 单一同位素质量: 397.20352749
• SMILES: S(=O)(=O)(NCC1N(C)CCCC1)c1cc(C(=O)NCC(OC)(C)C)ccc1
• Canonical SMILES: COC(CNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCCCN1C)(C)C
• InChI: InChI=1S/C19H31N3O4S/c1-19(2,26-4)14-20-18(23)15-8-7-10-17(12-15)27(24,25)21-13-16-9-5-6-11-22(16)3/h7-8,10,12,16,21H,5-6,9,11,13-14H2,1-4H3,(H,20,23)
• InChIKey: NITAICMFTOCEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-2-methylpropyl)-3-{[(1-methylpiperidin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-methoxy-2-methylpropyl)-3-{[(1-methylpiperidin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-(2-methoxy-2-methylpropyl)-3-({[(1-methylpiperidin-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.880513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38843763
• LogD (pH = 7.4): 1.1792359
• Log P: 1.4562229
• 摩尔折射率: 107.0195 cm^3
• 极化性: 42.044834 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.57
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7