3-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 386362
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C26H37N5O2/c1-20(2)18-22-19-24(28-27-22)26(33)31-12-10-21(11-13-31)8-9-25(32)30-16-14-29(15-17-30)23-6-4-3-5-7-23/h3-7,19-21H,8-18H2,1-2H3,(H,27,28)
• InChIKey: VPJDOBNASSPKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 9.75323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.140061
• LogD (pH = 7.4): 3.1419256
• Log P: 3.1438472
• 摩尔折射率: 132.5849 cm^3
• 极化性: 49.84871 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -6.4
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6