1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 605596
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C1(c2cc(F)ccc2)(CN2CCN(c3c(cncc3)C)CC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOC1)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H26FN3O/c1-17-14-23-7-5-20(17)25-10-8-24(9-11-25)15-21(6-12-26-16-21)18-3-2-4-19(22)13-18/h2-5,7,13-14H,6,8-12,15-16H2,1H3
• InChIKey: KCKJVCCMVBVNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15385154
• LogD (pH = 7.4): 1.6118214
• Log P: 3.0117905
• 摩尔折射率: 102.669 cm^3
• 极化性: 38.828484 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.86
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4