3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea

• ChemBase编号: 402779
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)NCCN2C(CO)CCCC2)ccc1)N
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C16H26N4O4S/c17-25(23,24)12-13-4-3-5-14(10-13)19-16(22)18-7-9-20-8-2-1-6-15(20)11-21/h3-5,10,15,21H,1-2,6-9,11-12H2,(H2,17,23,24)(H2,18,19,22)
• InChIKey: KIVWVYRGCUKBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea
• IUPAC传统名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(sulfamoylmethyl)phenyl]urea
• 别名: 1-(3-{[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}phenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.944736
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.9420257
• LogD (pH = 7.4): -1.1680484
• Log P: -0.29207057
• 摩尔折射率: 97.3633 cm^3
• 极化性: 37.855476 Å^3
• 极化表面积: 124.76 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: 4
• Log P: 0.48
• LOG S: -2.31
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 7