4-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-methylpyrimidine

• ChemBase编号: 755702
• 分子式: C17H19F2N3
• 平均质量: 303.3496664
• 单一同位素质量: 303.15470406
• SMILES: n1c(C2CCN(Cc3c(c(F)ccc3)F)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3/c1-12-20-8-5-16(21-12)13-6-9-22(10-7-13)11-14-3-2-4-15(18)17(14)19/h2-5,8,13H,6-7,9-11H2,1H3
• InChIKey: DZBUCEJSFOZXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-methylpyrimidine
• 别名: 4-[1-(2,3-difluorobenzyl)piperidin-4-yl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3391093
• LogD (pH = 7.4): 2.91767
• Log P: 3.1994183
• 摩尔折射率: 82.7099 cm^3
• 极化性: 30.991278 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.75
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3