({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 372575
• 分子式: C27H33FN4
• 平均质量: 432.5761232
• 单一同位素质量: 432.2689253
• SMILES: c1(ncc(cn1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccc1C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H33FN4/c1-21-6-3-4-8-26(21)27-29-16-24(17-30-27)19-31(2)18-23-7-5-14-32(20-23)15-13-22-9-11-25(28)12-10-22/h3-4,6,8-12,16-17,23H,5,7,13-15,18-20H2,1-2H3
• InChIKey: WQJBSJKYORWZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[2-(2-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48147678
• LogD (pH = 7.4): 3.145378
• Log P: 5.4847264
• 摩尔折射率: 141.4716 cm^3
• 极化性: 50.51365 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.87
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8