4-{1-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 476607
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-20(19-6-4-3-5-7-19)23-24-21(16)22(27)26-10-8-18(9-11-26)17(2)25-12-14-28-15-13-25/h3-7,17-18H,8-15H2,1-2H3,(H,23,24)
• InChIKey: OWEOKIFIQCMQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.718643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13486455
• LogD (pH = 7.4): 1.9080914
• Log P: 2.727402
• 摩尔折射率: 112.0625 cm^3
• 极化性: 43.7137 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.07
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4