2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 361790
• 分子式: C17H20ClN5O4
• 平均质量: 393.8248
• 单一同位素质量: 393.12038183
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1n[nH]c(=O)[nH]1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H20ClN5O4/c1-10(24)23-6-4-12(5-7-23)27-14-3-2-11(18)8-13(14)16(25)19-9-15-20-17(26)22-21-15/h2-3,8,12H,4-7,9H2,1H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: UIAQTIQLIAUNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.173698
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11174389
• LogD (pH = 7.4): -0.17301561
• Log P: -0.11089335
• 摩尔折射率: 97.6299 cm^3
• 极化性: 37.120636 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.22
• LOG S: -3.19
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 5