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

• ChemBase编号: 399320
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(Cc2cnc(nc2)CCC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-2-4-20-22-11-17(12-23-20)14-24-10-3-5-16(13-24)15-25-19-8-6-18(21)7-9-19/h6-9,11-12,16H,2-5,10,13-15H2,1H3
• InChIKey: HTHYNLBMMHGXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4933283
• LogD (pH = 7.4): 3.2385893
• Log P: 3.8084245
• 摩尔折射率: 98.0371 cm^3
• 极化性: 37.592422 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.43
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7