N-(3-{[(1-methylpiperidin-3-yl)methyl]sulfamoyl}phenyl)acetamide

• ChemBase编号: 821242
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNS(=O)(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-12(19)17-14-6-3-7-15(9-14)22(20,21)16-10-13-5-4-8-18(2)11-13/h3,6-7,9,13,16H,4-5,8,10-11H2,1-2H3,(H,17,19)
• InChIKey: CVEQHQGRBPWBFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.42
• LOG S: -1.93
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 88.1459 cm^3
• 极化性: 34.18723 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.036042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9486796
• LogD (pH = 7.4): -0.18034871
• Log P: 0.4880898