4-{4-[3-(2-fluorophenoxy)azetidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 861986
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CC(C2)Oc2c(F)cccc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-3-6-17-13-22(25-16(2)24-17)26-11-9-18(10-12-26)27-14-19(15-27)28-21-8-5-4-7-20(21)23/h4-5,7-8,13,18-19H,3,6,9-12,14-15H2,1-2H3
• InChIKey: XMLNHKACWBXWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(2-fluorophenoxy)azetidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[3-(2-fluorophenoxy)azetidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-{4-[3-(2-fluorophenoxy)azetidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9351735
• LogD (pH = 7.4): 4.1632366
• Log P: 4.320401
• 摩尔折射率: 109.8291 cm^3
• 极化性: 41.612354 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.15
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6