N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase编号: 744091
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)Cc1ccn[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-22(13-16-9-10-20-21-16)19(25)15-5-7-17(8-6-15)26-14-18(24)23-11-3-2-4-12-23/h5-10H,2-4,11-14H2,1H3,(H,20,21)
• InChIKey: YBFPNSNKQPIVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.973714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0308387
• LogD (pH = 7.4): 1.0309812
• Log P: 1.0309842
• 摩尔折射率: 99.4127 cm^3
• 极化性: 37.31193 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.84
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6