4-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-3-methoxybenzamide

• ChemBase编号: 377909
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3c(nccc3)N)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C21H26N4O4/c1-14(26)25-10-7-17(8-11-25)29-18-6-5-15(12-19(18)28-2)21(27)24-13-16-4-3-9-23-20(16)22/h3-6,9,12,17H,7-8,10-11,13H2,1-2H3,(H2,22,23)(H,24,27)
• InChIKey: SXXILOITKSCGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-3-methoxybenzamide
• 别名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-aminopyridin-3-yl)methyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.632439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7017864
• LogD (pH = 7.4): 0.20148477
• Log P: 0.25825238
• 摩尔折射率: 110.1514 cm^3
• 极化性: 41.431713 Å^3
• 极化表面积: 106.78 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: 0.84
• LOG S: -2.82
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 6