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

• ChemBase编号: 845194
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3ccc(n4nccc4)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)26-15-13-25(14-16-26)21-5-3-11-24(18-21)17-19-6-8-20(9-7-19)27-12-4-10-23-27/h4,6-10,12,21H,2-3,5,11,13-18H2,1H3
• InChIKey: MYUVTGXKMYNOJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7757829
• LogD (pH = 7.4): 0.74337083
• Log P: 2.5347831
• 摩尔折射率: 114.8862 cm^3
• 极化性: 44.83926 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.56
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4