4-({1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 560128
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1CN1CCOCC1)CC(C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-24-19(14-17(21-24)13-16(2)3)20(25)23-8-6-5-7-18(23)15-22-9-11-26-12-10-22/h14,16,18H,4-13,15H2,1-3H3
• InChIKey: MIQNUZZYRHLOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.126617
• LogD (pH = 7.4): 2.1870532
• Log P: 2.2496784
• 摩尔折射率: 115.7331 cm^3
• 极化性: 40.045105 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6