(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 645739
• 分子式: C23H28FN3O2S
• 平均质量: 429.5507232
• 单一同位素质量: 429.18862637
• SMILES: N1([C@H]2[C@@H](CN(Cc3sc(C#CCO)cc3)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H28FN3O2S/c24-20-5-1-2-6-21(20)26-11-13-27(14-12-26)22-9-10-25(17-23(22)29)16-19-8-7-18(30-19)4-3-15-28/h1-2,5-8,22-23,28-29H,9-17H2/t22-,23-/m1/s1
• InChIKey: WFDLIGGOADQWOH-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-{[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.802353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41376725
• LogD (pH = 7.4): 1.8368279
• Log P: 2.8839107
• 摩尔折射率: 117.0357 cm^3
• 极化性: 45.05997 Å^3
• 极化表面积: 50.18 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: 2
• Log P: 1.68
• LOG S: -3.63
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 6