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

• ChemBase编号: 684502
• 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)CN1CCC(c2ncncc2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)c1ccncn1)F)F
• InChI: InChI=1S/C17H19F2N3O/c1-23-16-3-2-14(18)17(19)13(16)10-22-8-5-12(6-9-22)15-4-7-20-11-21-15/h2-4,7,11-12H,5-6,8-10H2,1H3
• InChIKey: DMFVXEDDDNHPGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0735923
• LogD (pH = 7.4): 2.3921645
• Log P: 2.5199373
• 摩尔折射率: 84.5487 cm^3
• 极化性: 31.775251 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: 1.34
• LOG S: -1.67
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4