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

• ChemBase编号: 340961
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)n[nH]c(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C22H30N4O2/c1-17-5-7-18(8-6-17)20-16-21(24-23-20)22(27)26-10-3-2-4-19(26)9-11-25-12-14-28-15-13-25/h5-8,16,19H,2-4,9-15H2,1H3,(H,23,24)
• InChIKey: NNYKJCRHECWBOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0668545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.279906
• LogD (pH = 7.4): 2.6587994
• Log P: 2.8121574
• 摩尔折射率: 112.0713 cm^3
• 极化性: 43.706944 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5