4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 320952
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCC(C1)c1ccncn1)F)F
• InChI: InChI=1S/C17H19F2N3O/c1-23-16-5-4-14(18)17(19)13(16)10-22-8-2-3-12(9-22)15-6-7-20-11-21-15/h4-7,11-12H,2-3,8-10H2,1H3
• InChIKey: AXPWSSYLCASOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine
• 别名: 4-[1-(2,3-difluoro-6-methoxybenzyl)piperidin-3-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1361129
• LogD (pH = 7.4): 2.5210855
• Log P: 2.6758447
• 摩尔折射率: 84.3947 cm^3
• 极化性: 31.77488 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.02
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4