N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide

• ChemBase编号: 590844
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-24-15-21-22-18(24)13-23(2)20(27)16-7-9-17(10-8-16)28-14-19(26)25-11-5-4-6-12-25/h7-10,15H,3-6,11-14H2,1-2H3
• InChIKey: WIVMUMKYBSEAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38140932
• LogD (pH = 7.4): 0.38152635
• Log P: 0.38152784
• 摩尔折射率: 107.9911 cm^3
• 极化性: 40.055607 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.56
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7