N-[2-(3-ethylphenoxy)ethyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 773932
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(C(=O)N(CCOc2cc(ccc2)CC)C)CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CCOc1cccc(c1)CC)C
• InChI: InChI=1S/C20H30N2O4/c1-4-16-7-5-9-18(13-16)26-12-11-21(2)20(24)17-8-6-10-22(14-17)19(23)15-25-3/h5,7,9,13,17H,4,6,8,10-12,14-15H2,1-3H3
• InChIKey: LRDYZKCERVLWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• 别名: N-[2-(3-ethylphenoxy)ethyl]-1-(methoxyacetyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7144094
• LogD (pH = 7.4): 1.7144096
• Log P: 1.7144096
• 摩尔折射率: 100.7506 cm^3
• 极化性: 39.101063 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8