N-ethyl-1-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 821944
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N(Cc1ccncc1)CC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C17H25N3O3/c1-3-19(11-14-6-8-18-9-7-14)17(22)15-5-4-10-20(12-15)16(21)13-23-2/h6-9,15H,3-5,10-13H2,1-2H3
• InChIKey: BQDTVUCESJRAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-ethyl-1-(methoxyacetyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

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): -0.13362555
• LogD (pH = 7.4): -0.025641084
• Log P: -0.02402147
• 摩尔折射率: 87.7605 cm^3
• 极化性: 33.92243 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: 0.49
• LOG S: -0.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6