1-(3-{[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 716570
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(C(=O)C)ccc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H30FN3O2/c1-18(29)20-6-4-5-19(15-20)16-26-10-9-23(24(30)17-26)28-13-11-27(12-14-28)22-8-3-2-7-21(22)25/h2-8,15,23-24,30H,9-14,16-17H2,1H3/t23-,24-/m1/s1
• InChIKey: ZUAYFHKYNQYLRI-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-[3-({(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-hydroxy-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.2169485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34272972
• LogD (pH = 7.4): 2.2154746
• Log P: 2.6897433
• 摩尔折射率: 118.3167 cm^3
• 极化性: 45.075794 Å^3
• 极化表面积: 47.02 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: 2.67
• LOG S: -2.96
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5