1-(2-methylphenyl)-4-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}piperazine

• ChemBase编号: 521910
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H33N5O/c1-17(2)20-15-21(25-24-20)23(29)28-10-6-8-19(16-28)26-11-13-27(14-12-26)22-9-5-4-7-18(22)3/h4-5,7,9,15,17,19H,6,8,10-14,16H2,1-3H3,(H,24,25)
• InChIKey: ZUUUUCNQPCMSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-[1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.49

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.724033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6143932
• LogD (pH = 7.4): 3.2499573
• Log P: 3.606186
• 摩尔折射率: 119.1077 cm^3
• 极化性: 44.563152 Å^3
• 极化表面积: 55.47 Å^2