4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 774531
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C20H27N5O4/c1-14(26)25-10-7-16(8-11-25)29-17-5-4-15(12-18(17)28-3)20(27)21-9-6-19-23-22-13-24(19)2/h4-5,12-13,16H,6-11H2,1-3H3,(H,21,27)
• InChIKey: RKMKCNWVKOSLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83484423
• LogD (pH = 7.4): -0.8346754
• Log P: -0.8346732
• 摩尔折射率: 109.3885 cm^3
• 极化性: 40.767197 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.29
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7