({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 545645
• 分子式: C27H33FN4
• 平均质量: 432.5761232
• 单一同位素质量: 432.2689253
• SMILES: c1(ncc(cn1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccc1C)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H33FN4/c1-21-5-3-4-6-26(21)27-29-17-24(18-30-27)20-31(2)19-23-12-15-32(16-13-23)14-11-22-7-9-25(28)10-8-22/h3-10,17-18,23H,11-16,19-20H2,1-2H3
• InChIKey: QUPBVSFLJCQOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7188891
• LogD (pH = 7.4): 2.5832794
• Log P: 5.439409
• 摩尔折射率: 141.5704 cm^3
• 极化性: 50.51365 Å^3

Provided by Chembridge

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.85