(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 762697
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1([C@H]2[C@@H](CN(Cc3oc(cc3)CC)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN3O2/c1-2-17-7-8-18(28-17)15-24-10-9-21(22(27)16-24)26-13-11-25(12-14-26)20-6-4-3-5-19(20)23/h3-8,21-22,27H,2,9-16H2,1H3/t21-,22-/m1/s1
• InChIKey: HUZLWCBXDRWMDR-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31916067
• LogD (pH = 7.4): 1.9163234
• Log P: 2.914426
• 摩尔折射率: 109.9785 cm^3
• 极化性: 41.819492 Å^3
• 极化表面积: 43.09 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.11
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4