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

• ChemBase编号: 462066
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: n1nc([nH]c1CCNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H27N5O4/c1-13-22-19(24-23-13)6-9-21-20(27)15-4-5-17(18(12-15)28-3)29-16-7-10-25(11-8-16)14(2)26/h4-5,12,16H,6-11H2,1-3H3,(H,21,27)(H,22,23,24)
• InChIKey: RTOMCBQBSVWUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9362454
• LogD (pH = 7.4): -0.9355085
• Log P: -0.93528455
• 摩尔折射率: 108.9325 cm^3
• 极化性: 40.77023 Å^3
• 极化表面积: 109.44 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: 2
• Log P: -0.03
• LOG S: -3.41
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 7