N-[(5-ethylpyridin-2-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 826515
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C18H27N3O3/c1-4-14-5-6-16(19-11-14)12-20(2)18(23)15-7-9-21(10-8-15)17(22)13-24-3/h5-6,11,15H,4,7-10,12-13H2,1-3H3
• InChIKey: BVGLNMVQRXTQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45385844
• LogD (pH = 7.4): 0.50207156
• Log P: 0.50272506
• 摩尔折射率: 92.2859 cm^3
• 极化性: 35.684402 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6