1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 627088
• 分子式: C19H28FN3O2S
• 平均质量: 381.5079232
• 单一同位素质量: 381.18862637
• SMILES: N1(C(=O)CCSC)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CSCCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O2S/c1-26-13-7-19(25)23-8-6-17(18(24)14-23)22-11-9-21(10-12-22)16-5-3-2-4-15(16)20/h2-5,17-18,24H,6-14H2,1H3/t17-,18-/m1/s1
• InChIKey: OGSQBVJBQYJQFE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[3-(methylthio)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13332531
• LogD (pH = 7.4): 1.4259243
• Log P: 1.6926602
• 摩尔折射率: 104.6537 cm^3
• 极化性: 40.043564 Å^3
• 极化表面积: 47.02 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: 1.7
• LOG S: -3.02
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4