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

• ChemBase编号: 540925
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCOCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C21H28N4O/c1-18-4-2-3-5-21(18)25-17-20(16-22-25)19-6-8-23(9-7-19)10-11-24-12-14-26-15-13-24/h2-6,16-17H,7-15H2,1H3
• InChIKey: XPVGDLYRPAJBOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3773907E-4
• LogD (pH = 7.4): 1.7864633
• Log P: 2.749804
• 摩尔折射率: 107.9662 cm^3
• 极化性: 41.57766 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.54
• LOG S: -2.93
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5