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

• ChemBase编号: 354459
• 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)NCCN2CCC(CC2)CO)ccc1
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-12-16(2)24(22-15)19-5-3-4-18(13-19)20(26)21-8-11-23-9-6-17(14-25)7-10-23/h3-5,12-13,17,25H,6-11,14H2,1-2H3,(H,21,26)
• InChIKey: PIXNLKBJXDWYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1595116
• LogD (pH = 7.4): 0.59972423
• Log P: 1.2616171
• 摩尔折射率: 104.6974 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: 1.38
• LOG S: -2.98
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6