N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 491636
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(NCc1c(cncc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCc1ccncc1C
• InChI: InChI=1S/C25H28N4O2/c1-19-16-26-13-9-21(19)17-28-25(30)20-5-7-23(8-6-20)31-24-10-14-29(15-11-24)18-22-4-2-3-12-27-22/h2-9,12-13,16,24H,10-11,14-15,17-18H2,1H3,(H,28,30)
• InChIKey: YLHBMFSCWWXNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3-methylpyridin-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(3-methyl-4-pyridinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.0100565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58714384
• LogD (pH = 7.4): 2.322635
• Log P: 2.5251918
• 摩尔折射率: 121.3778 cm^3
• 极化性: 46.67677 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.8
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7