(3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 669629
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)C2=CCCC2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H28FN3O2/c22-17-7-3-4-8-18(17)23-11-13-24(14-12-23)19-9-10-25(15-20(19)26)21(27)16-5-1-2-6-16/h3-5,7-8,19-20,26H,1-2,6,9-15H2/t19-,20-/m1/s1
• InChIKey: NBWDVFSDICRFLC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(cyclopent-1-ene-1-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(1-cyclopenten-1-ylcarbonyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2042675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30070966
• LogD (pH = 7.4): 1.8739631
• Log P: 2.1538382
• 摩尔折射率: 105.0496 cm^3
• 极化性: 39.68577 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.76
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3