4-{1-[6-(1H-pyrazol-3-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 826694
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1n[nH]cc1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c24-18(14-1-2-16(19-13-14)17-3-6-20-21-17)23-7-4-15(5-8-23)22-9-11-25-12-10-22/h1-3,6,13,15H,4-5,7-12H2,(H,20,21)
• InChIKey: OMBVYTLNPJJPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(1H-pyrazol-3-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(1H-pyrazol-3-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(1H-pyrazol-3-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• Acid pKa: 13.917028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2702031
• LogD (pH = 7.4): 0.30410114
• Log P: 0.5849815
• 摩尔折射率: 95.3781 cm^3
• 极化性: 37.36501 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.36
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3