4-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 469216
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CN2CC(=O)NCC2)CCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-4-6-16(7-5-15)18-11-23-24-21(18)17-3-2-9-26(12-17)20(28)14-25-10-8-22-19(27)13-25/h4-7,11,17H,2-3,8-10,12-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: WTDIWYURZJLJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• IUPAC传统名: 4-(2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.01807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5363131
• LogD (pH = 7.4): 0.64972246
• Log P: 0.65137815
• 摩尔折射率: 109.0289 cm^3
• 极化性: 42.58849 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4