ethyl 4-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 466434
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C23H33N5O2/c1-3-30-23(29)27-14-12-26(13-15-27)21-6-4-10-25(18-21)17-20-16-19(2)7-8-22(20)28-11-5-9-24-28/h5,7-9,11,16,21H,3-4,6,10,12-15,17-18H2,1-2H3
• InChIKey: IWECJVCUMHRYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[5-methyl-2-(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): -0.31149635
• LogD (pH = 7.4): 1.144942
• Log P: 3.0482047
• 摩尔折射率: 119.9274 cm^3
• 极化性: 46.60383 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: 4.27
• LOG S: -3.58
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4