N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 505876
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(N2CCC(NCC3(c4cc(F)ccc4)CCOCC3)CC2)ncccn1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H27FN4O/c22-18-4-1-3-17(15-18)21(7-13-27-14-8-21)16-25-19-5-11-26(12-6-19)20-23-9-2-10-24-20/h1-4,9-10,15,19,25H,5-8,11-14,16H2
• InChIKey: ABGVFFUXMLQDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6719374
• LogD (pH = 7.4): -0.091959484
• Log P: 2.556617
• 摩尔折射率: 105.2563 cm^3
• 极化性: 39.867428 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.58
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5