4-[(3-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 549374
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: c1(C(=O)N2C(CCOc3c(ccc(c3)CN3CCOCC3)OC)CCCC2)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1cc(nn1C)C)CN1CCOCC1
• InChI: InChI=1S/C25H36N4O4/c1-19-16-22(27(2)26-19)25(30)29-10-5-4-6-21(29)9-13-33-24-17-20(7-8-23(24)31-3)18-28-11-14-32-15-12-28/h7-8,16-17,21H,4-6,9-15,18H2,1-3H3
• InChIKey: JKQWTPUNRHBAKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1322846
• LogD (pH = 7.4): 1.9018811
• Log P: 1.9298372
• 摩尔折射率: 139.6124 cm^3
• 极化性: 49.15863 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7