3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 684876
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(N2CCC(Oc3cc(C(=O)NCc4ncccc4)ccc3)CC2)cc(ncn1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H25N5O2/c1-17-13-22(27-16-26-17)28-11-8-20(9-12-28)30-21-7-4-5-18(14-21)23(29)25-15-19-6-2-3-10-24-19/h2-7,10,13-14,16,20H,8-9,11-12,15H2,1H3,(H,25,29)
• InChIKey: RGLFBXRKFWBJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5993313
• LogD (pH = 7.4): 2.1825795
• Log P: 2.1984072
• 摩尔折射率: 115.9487 cm^3
• 极化性: 43.554993 Å^3
• 极化表面积: 80.24 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: -2.29
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6