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

• ChemBase编号: 534298
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(Nc1cc(N(C)C)ccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C17H28N4O2/c1-20(2)16-7-3-6-15(11-16)19-17(23)18-8-10-21-9-4-5-14(12-21)13-22/h3,6-7,11,14,22H,4-5,8-10,12-13H2,1-2H3,(H2,18,19,23)
• InChIKey: SKYUYUXKMCBQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 1-[3-(dimethylamino)phenyl]-3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• 别名: N-[3-(dimethylamino)phenyl]-N'-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.455068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6454904
• LogD (pH = 7.4): 0.1480935
• Log P: 1.0479921
• 摩尔折射率: 95.3856 cm^3
• 极化性: 35.474293 Å^3
• 极化表面积: 67.84 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: 3
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.04
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 6