({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 559201
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(ncccn1)Oc1ccc(CN(CC2CCN(CCc3ccc(F)cc3)CC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)Oc1ncccn1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN4O/c1-30(19-22-5-9-25(10-6-22)32-26-28-14-2-15-29-26)20-23-12-17-31(18-13-23)16-11-21-3-7-24(27)8-4-21/h2-10,14-15,23H,11-13,16-20H2,1H3
• InChIKey: DCTXUKMKFMUOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl[4-(2-pyrimidinyloxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6488029
• LogD (pH = 7.4): 1.207463
• Log P: 4.8134484
• 摩尔折射率: 127.3049 cm^3
• 极化性: 48.77933 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.93
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9