4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 557353
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(CCN2C(=O)CCCC2)C)cc1
• Canonical SMILES: O=C1CCCCN1CCN(C(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-14-16(2)24(21-15)18-9-7-17(8-10-18)20(26)22(3)12-13-23-11-5-4-6-19(23)25/h7-10,14H,4-6,11-13H2,1-3H3
• InChIKey: KGPHBIUVTOGMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.603784
• LogD (pH = 7.4): 1.6050822
• Log P: 1.6050987
• 摩尔折射率: 102.8193 cm^3
• 极化性: 38.972523 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5