4-methoxy-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 587818
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C21H31N5O3/c1-14(2)26-10-8-17(9-11-26)29-19-12-16(6-7-18(19)28-5)21(27)23-15(3)20-24-22-13-25(20)4/h6-7,12-15,17H,8-11H2,1-5H3,(H,23,27)
• InChIKey: FZJHHNLXDANHOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1322472
• LogD (pH = 7.4): -0.5166508
• Log P: 1.043567
• 摩尔折射率: 114.0792 cm^3
• 极化性: 42.87308 Å^3
• 极化表面积: 81.51 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: 1.49
• LOG S: -3.4
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7