3-[(3-methoxypropyl)sulfamoyl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 383241
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2N(C)CCCC2)ccc1)NCCCOC
• Canonical SMILES: COCCCNS(=O)(=O)c1cccc(c1)C(=O)NCC1CCCCN1C
• InChI: InChI=1S/C18H29N3O4S/c1-21-11-4-3-8-16(21)14-19-18(22)15-7-5-9-17(13-15)26(23,24)20-10-6-12-25-2/h5,7,9,13,16,20H,3-4,6,8,10-12,14H2,1-2H3,(H,19,22)
• InChIKey: IKIUEUKKTPZULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.88

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.891131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7366711
• LogD (pH = 7.4): 0.033910096
• Log P: 0.7201759
• 摩尔折射率: 102.8279 cm^3
• 极化性: 40.209343 Å^3
• 极化表面积: 87.74 Å^2