2-(3-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 570231
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C18H26FN3O2/c1-20-7-9-21(10-8-20)16-5-6-22(13-17(16)23)18(24)12-14-3-2-4-15(19)11-14/h2-4,11,16-17,23H,5-10,12-13H2,1H3/t16-,17-/m1/s1
• InChIKey: QALWCADIIPGDNM-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1548815
• LogD (pH = 7.4): -0.38343987
• Log P: 0.57773656
• 摩尔折射率: 91.7959 cm^3
• 极化性: 35.51639 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -0.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3