N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-4-sulfamoylbenzamide

• ChemBase编号: 482464
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCCOC2CCN(CC2)C)cc1)N
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-19-10-7-14(8-11-19)23-12-2-9-18-16(20)13-3-5-15(6-4-13)24(17,21)22/h3-6,14H,2,7-12H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: CENOYGGNJBCWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-4-sulfamoylbenzamide
• IUPAC传统名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.9969015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5041816
• LogD (pH = 7.4): -1.9086806
• Log P: -0.6447749
• 摩尔折射率: 93.551 cm^3
• 极化性: 36.541924 Å^3
• 极化表面积: 101.73 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: 0.3
• LOG S: -3.36
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 7