(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 748851
• 分子式: C23H30FN3OS
• 平均质量: 415.5672032
• 单一同位素质量: 415.20936182
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(SC)cc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3OS/c1-29-19-8-6-18(7-9-19)16-25-11-10-22(23(28)17-25)27-14-12-26(13-15-27)21-5-3-2-4-20(21)24/h2-9,22-23,28H,10-17H2,1H3/t22-,23-/m1/s1
• InChIKey: BVIHIYJSWDCFOR-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[4-(methylthio)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4565526
• LogD (pH = 7.4): 2.7380652
• Log P: 3.7603128
• 摩尔折射率: 120.6728 cm^3
• 极化性: 46.22524 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.57
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4