2-(2,6-difluorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 713175
• 分子式: C21H31F2N3O2
• 平均质量: 395.4865464
• 单一同位素质量: 395.23843369
• SMILES: N1(C(=O)Cc2c(F)cccc2F)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H31F2N3O2/c1-24-9-11-25(12-10-24)20-7-8-26(15-16(20)4-3-13-27)21(28)14-17-18(22)5-2-6-19(17)23/h2,5-6,16,20,27H,3-4,7-15H2,1H3/t16-,20+/m1/s1
• InChIKey: WFDGNRCYMQRYQD-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,6-difluorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(2,6-difluorophenyl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8084208
• LogD (pH = 7.4): -0.17157188
• Log P: 1.3425155
• 摩尔折射率: 106.4623 cm^3
• 极化性: 40.72676 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.76
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6