1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

• ChemBase编号: 816348
• 分子式: C19H25FN4S
• 平均质量: 360.4920032
• 单一同位素质量: 360.17839604
• SMILES: n1c(csc1CN1CC(N2CCN(CC2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4S/c1-22-8-10-24(11-9-22)17-6-7-23(12-17)13-19-21-18(14-25-19)15-2-4-16(20)5-3-15/h2-5,14,17H,6-13H2,1H3
• InChIKey: OJBNOGNQVGVJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• 别名: 1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9621444
• LogD (pH = 7.4): 1.3417066
• Log P: 2.6363454
• 摩尔折射率: 100.7525 cm^3
• 极化性: 40.23552 Å^3
• 极化表面积: 22.61 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: 1.78
• LOG S: -2.34
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4