N-[(2-aminopyridin-3-yl)methyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 614366
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2c(nccc2)N)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1cccnc1N
• InChI: InChI=1S/C22H26N4O3/c23-20-17(2-1-11-24-20)14-25-21(27)15-5-7-18(8-6-15)29-19-9-12-26(13-10-19)22(28)16-3-4-16/h1-2,5-8,11,16,19H,3-4,9-10,12-14H2,(H2,23,24)(H,25,27)
• InChIKey: FBIOIFKCJIXYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.991486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23568092
• LogD (pH = 7.4): 1.1389523
• Log P: 1.1957198
• 摩尔折射率: 111.0874 cm^3
• 极化性: 41.847775 Å^3
• 极化表面积: 97.55 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: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.49
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6