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

• ChemBase编号: 735486
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-13-12-15(18-17-13)16(21)20-6-3-2-4-14(20)5-7-19-8-10-22-11-9-19/h12,14H,2-11H2,1H3,(H,17,18)
• InChIKey: YVIXKBJZQCZHHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8446455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2137445
• LogD (pH = 7.4): 0.21731904
• Log P: 0.39703053
• 摩尔折射率: 86.8574 cm^3
• 极化性: 32.772633 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: -0.5
• LOG S: -2.32
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4