1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 704583
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(=O)COc2ccc(cc2)C)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)COc1ccc(cc1)C
• InChI: InChI=1S/C24H30FN3O3/c1-18-6-8-19(9-7-18)31-17-24(30)28-11-10-22(23(29)16-28)27-14-12-26(13-15-27)21-5-3-2-4-20(21)25/h2-9,22-23,29H,10-17H2,1H3/t22-,23-/m1/s1
• InChIKey: UVAQDRGUTZVIQU-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(4-methylphenoxy)ethanone
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(4-methylphenoxy)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.202844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83885735
• LogD (pH = 7.4): 2.3981063
• Log P: 2.664842
• 摩尔折射率: 118.5758 cm^3
• 极化性: 45.325783 Å^3
• 极化表面积: 56.25 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: 3.09
• LOG S: -3.54
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5