2-(5-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 849077
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C22H34FN3O2/c1-17-5-6-20(23)14-19(17)15-22(28)26-8-7-21(18(16-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,14,18,21,27H,3-4,7-13,15-16H2,1-2H3/t18-,21+/m1/s1
• InChIKey: OGLUMAYVHMQDBG-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(5-fluoro-2-methylphenyl)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): -1.4377013
• LogD (pH = 7.4): 0.19914757
• Log P: 1.7132349
• 摩尔折射率: 111.2871 cm^3
• 极化性: 42.792355 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: 1.16
• LOG S: -3.04
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6