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

• ChemBase编号: 719397
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: n1cnn(c1)CC(NC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC(Cn1ncnc1)C
• InChI: InChI=1S/C20H27N5O4/c1-14(11-25-13-21-12-22-25)23-20(27)16-4-5-18(19(10-16)28-3)29-17-6-8-24(9-7-17)15(2)26/h4-5,10,12-14,17H,6-9,11H2,1-3H3,(H,23,27)
• InChIKey: BGEXHCKXPGMROO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05468185
• LogD (pH = 7.4): -0.054446593
• Log P: -0.05444358
• 摩尔折射率: 119.2671 cm^3
• 极化性: 40.83645 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: -0.07
• LOG S: -3.38
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7