1-(2-methoxyacetyl)-N-{2-[methyl(phenyl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 710943
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)COC)CC(C(=O)NCCN(c2ccccc2)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCN(c1ccccc1)C
• InChI: InChI=1S/C18H27N3O3/c1-20(16-8-4-3-5-9-16)12-10-19-18(23)15-7-6-11-21(13-15)17(22)14-24-2/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,19,23)
• InChIKey: REFICTCZRQIZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{2-[methyl(phenyl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{2-[methyl(phenyl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-{2-[methyl(phenyl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.849285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75588495
• LogD (pH = 7.4): 0.7978957
• Log P: 0.7984586
• 摩尔折射率: 94.1771 cm^3
• 极化性: 35.957558 Å^3
• 极化表面积: 61.88 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: 0.95
• LOG S: -2.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7