4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase编号: 453898
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: c1(nnc(o1)C)CN(C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C20H26N4O5/c1-14-21-22-18(28-14)12-23(2)20(26)15-4-6-16(7-5-15)29-17-8-10-24(11-9-17)19(25)13-27-3/h4-7,17H,8-13H2,1-3H3
• InChIKey: JHJFZJUFVPPLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9047102
• LogD (pH = 7.4): -0.90471005
• Log P: -0.90471005
• 摩尔折射率: 106.8746 cm^3
• 极化性: 39.99127 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.68
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7