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

• ChemBase编号: 413158
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)COC)CC(C(=O)NCCNc2ncccc2C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H26N4O3/c1-13-5-3-7-18-16(13)19-8-9-20-17(23)14-6-4-10-21(11-14)15(22)12-24-2/h3,5,7,14H,4,6,8-12H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: GGXFFEJSCJHQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.555014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1994495
• LogD (pH = 7.4): -0.117071785
• Log P: 0.05339931
• 摩尔折射率: 93.1401 cm^3
• 极化性: 35.004776 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: 0.15
• LOG S: -3.08
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7