N-ethyl-4-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]piperidine-1-carboxamide

• ChemBase编号: 516117
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC(NCc2c(OCC(=C)C)cccc2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1ccccc1OCC(=C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-20-19(23)22-11-9-17(10-12-22)21-13-16-7-5-6-8-18(16)24-14-15(2)3/h5-8,17,21H,2,4,9-14H2,1,3H3,(H,20,23)
• InChIKey: JFBAMANGBFJDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]piperidine-1-carboxamide
• 别名: N-ethyl-4-({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.182728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2638222
• LogD (pH = 7.4): 0.055213504
• Log P: 1.8491734
• 摩尔折射率: 97.2582 cm^3
• 极化性: 37.8434 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.51
• LOG S: -3.76
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7