N-(3-hydroxypropyl)-1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 668454
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)NCCCO)CN(Cc2c(OCC(=C)C)cccc2)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)Cc1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H30N2O3/c1-16(2)15-25-19-9-4-3-7-17(19)13-22-11-5-8-18(14-22)20(24)21-10-6-12-23/h3-4,7,9,18,23H,1,5-6,8,10-15H2,2H3,(H,21,24)
• InChIKey: MCIFANISOUMGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.47685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2113359
• LogD (pH = 7.4): 0.5184227
• Log P: 1.7471917
• 摩尔折射率: 100.6131 cm^3
• 极化性: 39.166485 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.19
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9