4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-methylpyrimidine

• ChemBase编号: 624719
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1c(C2CCN(Cc3cc(c(cc3)F)OC)CC2)ccnc1C
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C18H22FN3O/c1-13-20-8-5-17(21-13)15-6-9-22(10-7-15)12-14-3-4-16(19)18(11-14)23-2/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3
• InChIKey: SRZHDJBPNYQMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5101073
• LogD (pH = 7.4): 2.262858
• Log P: 2.8563635
• 摩尔折射率: 88.9567 cm^3
• 极化性: 33.834656 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: 1.49
• LOG S: -1.76
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4