3-(1-methylpiperidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase编号: 441740
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCC1N(C)CCCC1)N
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H27N3O3S/c1-20-13-3-2-4-15(20)7-10-17(21)19-12-11-14-5-8-16(9-6-14)24(18,22)23/h5-6,8-9,15H,2-4,7,10-13H2,1H3,(H,19,21)(H2,18,22,23)
• InChIKey: JZZPMWJOXWZBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.303048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2469463
• LogD (pH = 7.4): -0.96750396
• Log P: 0.8432831
• 摩尔折射率: 95.5837 cm^3
• 极化性: 37.87119 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.28
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7