2-{3-[({2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 551574
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1cccc(c1)CC(=O)N
• InChI: InChI=1S/C17H26N4O3/c18-16(23)10-13-3-1-5-15(9-13)20-17(24)19-6-8-21-7-2-4-14(11-21)12-22/h1,3,5,9,14,22H,2,4,6-8,10-12H2,(H2,18,23)(H2,19,20,24)
• InChIKey: PTDUUDPUAIHYHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502036
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.8975165
• LogD (pH = 7.4): -1.1237205
• Log P: -0.22924602
• 摩尔折射率: 94.0868 cm^3
• 极化性: 35.556946 Å^3
• 极化表面积: 107.69 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: 4
• Log P: -0.46
• LOG S: -2.56
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7