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

• ChemBase编号: 759699
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: N1(CC(CN(Cc2ncccn2)C)CCC1)CCc1c(F)cccc1
• Canonical SMILES: CN(Cc1ncccn1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H27FN4/c1-24(16-20-22-10-5-11-23-20)14-17-6-4-12-25(15-17)13-9-18-7-2-3-8-19(18)21/h2-3,5,7-8,10-11,17H,4,6,9,12-16H2,1H3
• InChIKey: JSMNLGHCHDNGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4554346
• LogD (pH = 7.4): 1.3868521
• Log P: 3.0999627
• 摩尔折射率: 100.53 cm^3
• 极化性: 38.4453 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.06
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7