1-(2-fluorophenyl)-4-[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase编号: 835002
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H31FN4O2S/c1-20-29-25(19-35-20)27(33)32-12-10-23(11-13-32)34-22-8-6-21(7-9-22)18-30-14-16-31(17-15-30)26-5-3-2-4-24(26)28/h2-9,19,23H,10-18H2,1H3
• InChIKey: XYDMGOPIWNMMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-[4-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}oxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.220678
• LogD (pH = 7.4): 3.704706
• Log P: 3.9134958
• 摩尔折射率: 137.4988 cm^3
• 极化性: 51.86965 Å^3
• 极化表面积: 48.91 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: 2.79
• LOG S: -5.51
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6