(3R,4R)-1-(1,4-dithiepan-6-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 463781
• 分子式: C20H30FN3OS2
• 平均质量: 411.6001032
• 单一同位素质量: 411.18143282
• SMILES: N1(C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O)C1CSCCSC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1CSCCSC1
• InChI: InChI=1S/C20H30FN3OS2/c21-17-3-1-2-4-18(17)22-7-9-23(10-8-22)19-5-6-24(13-20(19)25)16-14-26-11-12-27-15-16/h1-4,16,19-20,25H,5-15H2/t19-,20-/m1/s1
• InChIKey: ADEXLBWPFIJMCJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1,4-dithiepan-6-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1,4-dithiepan-6-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(1,4-dithiepan-6-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4217355
• LogD (pH = 7.4): 0.71657395
• Log P: 2.3612323
• 摩尔折射率: 115.6607 cm^3
• 极化性: 44.516598 Å^3
• 极化表面积: 29.95 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: 2.48
• LOG S: -3.3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3