1-(2-methoxyacetyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 845499
• 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)NCCNc2c(cncc2)C)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H26N4O3/c1-13-10-18-6-5-15(13)19-7-8-20-17(23)14-4-3-9-21(11-14)16(22)12-24-2/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: UIYVISZCZUXFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.522183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5256414
• LogD (pH = 7.4): -1.4732637
• Log P: -0.54105824
• 摩尔折射率: 92.8266 cm^3
• 极化性: 35.000668 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: 0.17
• LOG S: -3.09
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7