1-(2-methoxyacetyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide

• ChemBase编号: 492688
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)COC)CCC(C(=O)NCCNc2nccc(c2)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H26N4O3/c1-13-3-6-18-15(11-13)19-7-8-20-17(23)14-4-9-21(10-5-14)16(22)12-24-2/h3,6,11,14H,4-5,7-10,12H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: WNUVQQULUWVNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.561724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4593726
• LogD (pH = 7.4): -0.39651662
• Log P: -0.10250815
• 摩尔折射率: 93.2941 cm^3
• 极化性: 35.003216 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7