4-({4-[4-(pyridin-4-yl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 461223
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H24N4O3/c24-19(16-13-18(26-15-16)14-21-9-11-25-12-10-21)23-7-5-22(6-8-23)17-1-3-20-4-2-17/h1-4,13,15H,5-12,14H2
• InChIKey: IQZDVNRKIUTAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(pyridin-4-yl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[4-(pyridin-4-yl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-({4-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-2-furyl}methyl)morpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.6
• 极化表面积: 62.05 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73791337
• LogD (pH = 7.4): -0.2658506
• Log P: 0.57494855
• 摩尔折射率: 99.3296 cm^3
• 极化性: 37.21779 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4