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

• ChemBase编号: 526812
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-22-11-13-23(14-12-22)18-9-10-24(15-19(18)25)20(26)4-2-3-16-5-7-17(21)8-6-16/h5-8,18-19,25H,2-4,9-15H2,1H3/t18-,19-/m1/s1
• InChIKey: ZBQRTTKNRFLXPZ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2657443
• LogD (pH = 7.4): 0.50569737
• Log P: 1.4668739
• 摩尔折射率: 100.9979 cm^3
• 极化性: 39.192375 Å^3
• 极化表面积: 47.02 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: 0.47
• LOG S: -1.61
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5