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

• ChemBase编号: 530958
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O)C1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C20H30FN3O2/c21-17-3-1-2-4-18(17)22-9-11-23(12-10-22)19-5-8-24(15-20(19)25)16-6-13-26-14-7-16/h1-4,16,19-20,25H,5-15H2/t19-,20-/m1/s1
• InChIKey: NJSXQSALFVVYMC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(oxan-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(oxan-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.562853
• LogD (pH = 7.4): -0.708113
• Log P: 1.3688087
• 摩尔折射率: 101.7768 cm^3
• 极化性: 39.091705 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.89
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 3