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

• ChemBase编号: 843460
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C20H27N5O4/c1-13(19-23-21-12-24(19)3)22-20(27)15-5-6-17(18(11-15)28-4)29-16-7-9-25(10-8-16)14(2)26/h5-6,11-13,16H,7-10H2,1-4H3,(H,22,27)
• InChIKey: KUJOGDRIRNTZQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.44
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.5030401
• LogD (pH = 7.4): -0.5029232
• Log P: -0.5029217
• 摩尔折射率: 109.183 cm^3
• 极化性: 40.766 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.616995
• 质子受体: 6