N-cyclopropyl-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazine-2-carboxamide

• ChemBase编号: 602281
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C18H26N4O3/c1-3-14-16(7-4-12(2)20-14)25-11-17(23)22-9-8-19-10-15(22)18(24)21-13-5-6-13/h4,7,13,15,19H,3,5-6,8-11H2,1-2H3,(H,21,24)
• InChIKey: KLAACIGJYMACNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.804298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4717727
• LogD (pH = 7.4): -0.46813416
• Log P: -0.28411964
• 摩尔折射率: 92.3898 cm^3
• 极化性: 36.40713 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.37
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6