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

• ChemBase编号: 399633
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)16-12-17(20-19-16)18(23)22-6-4-15(5-7-22)14(3)21-8-10-24-11-9-21/h12-15H,4-11H2,1-3H3,(H,19,20)
• InChIKey: RXRWWCMYWDRYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.734277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0367583
• LogD (pH = 7.4): 0.7347805
• Log P: 1.4254347
• 摩尔折射率: 96.05 cm^3
• 极化性: 36.44694 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: 0.24
• LOG S: -3.15
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4