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

• ChemBase编号: 314242
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCCN2CC(CO)CCC2)ccc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-11-16(2)24(22-15)19-7-3-6-18(12-19)20(26)21-8-10-23-9-4-5-17(13-23)14-25/h3,6-7,11-12,17,25H,4-5,8-10,13-14H2,1-2H3,(H,21,26)
• InChIKey: NTWSAPNSEKZJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2708808
• LogD (pH = 7.4): 0.5029961
• Log P: 1.3031738
• 摩尔折射率: 104.5986 cm^3
• 极化性: 39.910686 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: 1.34
• LOG S: -2.94
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6