5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 467147
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1(ncc(CN2CC(CCc3cc(c(cc3)F)F)CCC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H28F2N4/c1-2-9-24-21-25-12-18(13-26-21)15-27-10-3-4-17(14-27)6-5-16-7-8-19(22)20(23)11-16/h7-8,11-13,17H,2-6,9-10,14-15H2,1H3,(H,24,25,26)
• InChIKey: VPZFQOLQGTVSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• 别名: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.871959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7275083
• LogD (pH = 7.4): 3.4889264
• Log P: 4.545711
• 摩尔折射率: 107.0208 cm^3
• 极化性: 39.56211 Å^3

Provided by Chembridge

• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.59