ethyl 4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 370958
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C24H35N5O2/c1-4-31-24(30)28-13-11-27(12-14-28)21-7-5-9-26(17-21)18-22-20(3)15-19(2)16-23(22)29-10-6-8-25-29/h6,8,10,15-16,21H,4-5,7,9,11-14,17-18H2,1-3H3
• InChIKey: UZJBXFNISTUSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[2,4-dimethyl-6-(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): 0.15268391
• LogD (pH = 7.4): 1.4999987
• Log P: 3.561626
• 摩尔折射率: 124.9686 cm^3
• 极化性: 48.370575 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: 4.72
• LOG S: -3.88
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4