4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase编号: 862826
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCN2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-13-16(2)24(22-15)18-8-6-17(7-9-18)20(26)21-10-12-23-11-4-3-5-19(23)14-25/h6-9,13,19,25H,3-5,10-12,14H2,1-2H3,(H,21,26)
• InChIKey: QQSVKBSDLYZTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.930253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8560469
• LogD (pH = 7.4): 0.917098
• Log P: 1.7029879
• 摩尔折射率: 104.2596 cm^3
• 极化性: 39.910213 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6