4-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 362500
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(CN2C(CN3CCOCC3)CCCC2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CN1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C16H28N4O/c1-13-16(14(2)18-17-13)12-20-6-4-3-5-15(20)11-19-7-9-21-10-8-19/h15H,3-12H2,1-2H3,(H,17,18)
• InChIKey: HUEXYBZDXMJZEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9681301
• LogD (pH = 7.4): -0.34927532
• Log P: 1.2600354
• 摩尔折射率: 86.9351 cm^3
• 极化性: 33.20079 Å^3
• 极化表面积: 44.39 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: 1.18
• LOG S: -1.33
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4