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

• ChemBase编号: 863823
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: c1(C(=O)NCc2nc([nH]n2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1n[nH]c(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H22ClN5O3/c1-11-21-17(23-22-11)10-20-18(26)15-9-13(19)3-4-16(15)27-14-5-7-24(8-6-14)12(2)25/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,26)(H,21,22,23)
• InChIKey: LMTKVTLZFRCYQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.769943
• LogD (pH = 7.4): 0.7609505
• Log P: 0.77039963
• 摩尔折射率: 102.4489 cm^3
• 极化性: 38.30134 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 0.84
• LOG S: -2.77
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5