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

• ChemBase编号: 461568
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-5-4-6-17(13-16)20-19(14-22-23-20)21(26)25-8-3-2-7-18(25)15-24-9-11-27-12-10-24/h4-6,13-14,18H,2-3,7-12,15H2,1H3,(H,22,23)
• InChIKey: PPXSGCSDLHWABF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.8687 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
• Acid pKa: 10.785613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5550402
• LogD (pH = 7.4): 2.7431805
• Log P: 2.8321965
• 摩尔折射率: 107.3284 cm^3

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.06