3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 557069
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-20(2)26(23,24)21-11-5-7-15(14-21)9-10-18(22)19-13-16-6-4-8-17(12-16)25-3/h4,6,8,12,15H,5,7,9-11,13-14H2,1-3H3,(H,19,22)
• InChIKey: DJPKNDNOQLFQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(dimethylamino)sulfonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.331073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67116874
• LogD (pH = 7.4): 0.6711702
• Log P: 0.6711702
• 摩尔折射率: 101.7041 cm^3
• 极化性: 40.44133 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.19
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5