1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-4-phenylpiperazine

• ChemBase编号: 616103
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C23H35N5/c1-19(2)15-20-16-21(25-24-20)17-26-10-6-9-23(18-26)28-13-11-27(12-14-28)22-7-4-3-5-8-22/h3-5,7-8,16,19,23H,6,9-15,17-18H2,1-2H3,(H,24,25)
• InChIKey: ONPBRVXMZURLJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1249262
• LogD (pH = 7.4): 2.9096506
• Log P: 3.9764187
• 摩尔折射率: 118.3681 cm^3
• 极化性: 45.194088 Å^3
• 极化表面积: 38.4 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.09
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5