5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

• ChemBase编号: 643785
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(Cc2cnc(nc2)COC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-24-14-19-21-9-16(10-22-19)12-23-8-2-3-15(11-23)13-25-18-6-4-17(20)5-7-18/h4-7,9-10,15H,2-3,8,11-14H2,1H3
• InChIKey: DCCUZHYPIHDPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• 别名: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}methyl)-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29392812
• LogD (pH = 7.4): 2.0134315
• Log P: 2.5096457
• 摩尔折射率: 95.2626 cm^3
• 极化性: 36.530533 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.4
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7