1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 408371
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(cn(nc1)CC)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H33N5O/c1-3-27-17-19(15-23-27)16-24-10-4-5-21(18-24)26-13-11-25(12-14-26)20-6-8-22(28-2)9-7-20/h6-9,15,17,21H,3-5,10-14,16,18H2,1-2H3
• InChIKey: CSXKXYJTKZALFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32017335
• LogD (pH = 7.4): 1.4706659
• Log P: 2.7640882
• 摩尔折射率: 126.4948 cm^3
• 极化性: 44.003075 Å^3
• 极化表面积: 36.77 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.48
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4