2-(4-fluorophenoxy)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 544217
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: N1(C(=O)COc2ccc(F)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O3/c1-23-10-12-24(13-11-23)20-8-9-25(15-17(20)3-2-14-26)21(27)16-28-19-6-4-18(22)5-7-19/h4-7,17,20,26H,2-3,8-16H2,1H3/t17-,20+/m1/s1
• InChIKey: HCTHZWPIMVYJTP-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(4-fluorophenoxy)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.371635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2685585
• LogD (pH = 7.4): -0.6317094
• Log P: 0.88237727
• 摩尔折射率: 107.4861 cm^3
• 极化性: 41.7262 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.42
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7