4-(2-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)morpholine

• ChemBase编号: 848522
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-26-21-4-2-20(3-5-21)25-17-19(16-22-25)18-6-8-23(9-7-18)10-11-24-12-14-27-15-13-24/h2-6,16-17H,7-15H2,1H3
• InChIKey: AJAIKJZUQNBCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethyl)morpholine
• 别名: 4-{2-[4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67085004
• LogD (pH = 7.4): 1.1152688
• Log P: 2.0787113
• 摩尔折射率: 109.3882 cm^3
• 极化性: 42.30722 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6