4-({4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 391082
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H23FN2O3/c22-19-3-1-16(2-4-19)17-5-7-24(8-6-17)21(25)18-13-20(27-15-18)14-23-9-11-26-12-10-23/h1-5,13,15H,6-12,14H2
• InChIKey: MTCDGDAPVKMNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-furyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0274985
• LogD (pH = 7.4): 2.3511581
• Log P: 2.3573337
• 摩尔折射率: 102.6359 cm^3
• 极化性: 38.30533 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4