1-phenyl-4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 382458
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(ncc(c1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H33N5/c1-19(2)27-17-20(15-23-27)16-24-10-6-9-22(18-24)26-13-11-25(12-14-26)21-7-4-3-5-8-21/h3-5,7-8,15,17,19,22H,6,9-14,16,18H2,1-2H3
• InChIKey: ANSOOFHMMULAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• 别名: 1-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24851188
• LogD (pH = 7.4): 2.0333843
• Log P: 3.3383346
• 摩尔折射率: 124.4504 cm^3
• 极化性: 43.34637 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.18
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4