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

• ChemBase编号: 764988
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N5O3/c24-17(15-12-16(26-14-15)13-21-8-10-25-11-9-21)22-4-6-23(7-5-22)18-19-2-1-3-20-18/h1-3,12,14H,4-11,13H2
• InChIKey: NNIUEZMYOADZAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.215846
• LogD (pH = 7.4): 0.54169196
• Log P: 0.5478966
• 摩尔折射率: 98.0968 cm^3
• 极化性: 36.359776 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.97
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4