N3-ethyl-N3-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 696776
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)C1CCCN(C1)C(=O)N)CC
• InChI: InChI=1S/C19H27N3O3/c1-3-11-25-17-9-5-7-15(12-17)13-21(4-2)18(23)16-8-6-10-22(14-16)19(20)24/h3,5,7,9,12,16H,1,4,6,8,10-11,13-14H2,2H3,(H2,20,24)
• InChIKey: XRVHGHYVDICOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N3-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-ethyl-N3-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(allyloxy)benzyl]-N~3~-ethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.768341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6078053
• LogD (pH = 7.4): 1.6078055
• Log P: 1.6078055
• 摩尔折射率: 97.7666 cm^3
• 极化性: 37.527763 Å^3
• 极化表面积: 75.87 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.05
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7