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

• ChemBase编号: 459172
• 分子式: C23H32FN5
• 平均质量: 397.5320832
• 单一同位素质量: 397.26417427
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H32FN5/c1-3-5-22-25-18(2)16-23(26-22)29-11-4-6-21(17-29)28-14-12-27(13-15-28)20-9-7-19(24)8-10-20/h7-10,16,21H,3-6,11-15,17H2,1-2H3
• InChIKey: JJVPLLYZXSBXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5994719
• LogD (pH = 7.4): 4.283385
• Log P: 5.060667
• 摩尔折射率: 117.9035 cm^3
• 极化性: 43.912506 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.54
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5