2-chloro-N-{2-[(1-ethylpiperidin-2-yl)formamido]ethyl}benzamide

• ChemBase编号: 500629
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(C(=O)NCCNC(=O)C2N(CC)CCCC2)c(Cl)cccc1
• Canonical SMILES: CCN1CCCCC1C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-2-21-12-6-5-9-15(21)17(23)20-11-10-19-16(22)13-7-3-4-8-14(13)18/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: WWPGDWXCTKYAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(1-ethylpiperidin-2-yl)formamido]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(1-ethylpiperidin-2-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-1-ethylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.559574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.54439324
• LogD (pH = 7.4): 1.2255855
• Log P: 1.9840986
• 摩尔折射率: 92.2964 cm^3
• 极化性: 35.48122 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.28
• LOG S: -2.76
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6