1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[3-(pyridin-3-yl)propyl]piperidin-4-amine

• ChemBase编号: 594430
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCCc2cnccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1)C
• InChI: InChI=1S/C21H31N5O2S/c1-25(2)29(27,28)24-20-7-9-21(10-8-20)26-15-11-19(12-16-26)23-14-4-6-18-5-3-13-22-17-18/h3,5,7-10,13,17,19,23-24H,4,6,11-12,14-16H2,1-2H3
• InChIKey: LUPFUAASCBXYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[3-(pyridin-3-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[3-(pyridin-3-yl)propyl]piperidin-4-amine
• 别名: N,N-dimethyl-N'-[4-(4-{[3-(3-pyridinyl)propyl]amino}-1-piperidinyl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 13.058305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1800027
• LogD (pH = 7.4): -1.3712044
• Log P: 1.3295153
• 摩尔折射率: 117.706 cm^3
• 极化性: 46.127094 Å^3
• 极化表面积: 77.57 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: 1.88
• LOG S: -4.7
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7