N4-[2-(benzyloxy)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 638088
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CCC(C(=O)NCCOCc2ccccc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)NCCOCc1ccccc1)C
• InChI: InChI=1S/C18H27N3O3/c1-20(2)18(23)21-11-8-16(9-12-21)17(22)19-10-13-24-14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,22)
• InChIKey: XGJFFOURWGRHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(benzyloxy)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[2-(benzyloxy)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[2-(benzyloxy)ethyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.754538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6982119
• LogD (pH = 7.4): 0.6982121
• Log P: 0.6982121
• 摩尔折射率: 93.4863 cm^3
• 极化性: 35.948307 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.44
• LOG S: -2.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6