1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 534362
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)CC1NCCOC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C17H21FN2O2/c18-15-3-1-13(2-4-15)14-5-8-20(9-6-14)17(21)11-16-12-22-10-7-19-16/h1-5,16,19H,6-12H2
• InChIKey: JICXETVNMYMKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(morpholin-3-yl)ethanone
• 别名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9818754
• LogD (pH = 7.4): 0.7346369
• Log P: 1.3067461
• 摩尔折射率: 83.5357 cm^3
• 极化性: 32.04893 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3