(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)piperidin-3-ol

• ChemBase编号: 498343
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: N1([C@H]2[C@@H](CN(Cc3cscc3)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccsc1
• InChI: InChI=1S/C20H26FN3OS/c21-17-3-1-2-4-18(17)23-8-10-24(11-9-23)19-5-7-22(14-20(19)25)13-16-6-12-26-15-16/h1-4,6,12,15,19-20,25H,5,7-11,13-14H2/t19-,20-/m1/s1
• InChIKey: XHSUZRSRQKOWGA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-thienylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5113736
• LogD (pH = 7.4): 1.7622782
• Log P: 2.9125378
• 摩尔折射率: 105.0197 cm^3
• 极化性: 40.00059 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.53
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4