N-cyclopropyl-4-methoxy-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 744135
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(c2cc(ncn2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)c1ncnc(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C21H26N4O3/c1-14-11-20(23-13-22-14)25-9-7-16(8-10-25)28-19-12-17(27-2)5-6-18(19)21(26)24-15-3-4-15/h5-6,11-13,15-16H,3-4,7-10H2,1-2H3,(H,24,26)
• InChIKey: LXVYJQKGXHHJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.335771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3369217
• LogD (pH = 7.4): 1.9024316
• Log P: 1.9180279
• 摩尔折射率: 107.6896 cm^3
• 极化性: 40.352497 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 1.7
• LOG S: -3.44
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6