4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 638698
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: n1c(noc1C)CN(C(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C20H26N4O5/c1-13-21-19(22-29-13)12-23(3)20(26)15-5-6-17(18(11-15)27-4)28-16-7-9-24(10-8-16)14(2)25/h5-6,11,16H,7-10,12H2,1-4H3
• InChIKey: VRCOULBBFVHSLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.40178126
• LogD (pH = 7.4): 0.40178138
• Log P: 0.4017814
• 摩尔折射率: 106.7586 cm^3
• 极化性: 39.977386 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.91
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6