({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 386848
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(ncccn1)Oc1ccc(CN(CC2CN(CCc3c(F)cccc3)CCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)Oc1ncccn1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C26H31FN4O/c1-30(18-21-9-11-24(12-10-21)32-26-28-14-5-15-29-26)19-22-6-4-16-31(20-22)17-13-23-7-2-3-8-25(23)27/h2-3,5,7-12,14-15,22H,4,6,13,16-20H2,1H3
• InChIKey: IKVAVGQWIKQJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-3-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): -0.44687384
• LogD (pH = 7.4): 2.3002918
• Log P: 4.8550053
• 摩尔折射率: 127.2061 cm^3
• 极化性: 48.781105 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: -3.75
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9