(3R,4R)-1-(5-fluoropyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 694795
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)ncc(cn1)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ncc(cn1)F
• InChI: InChI=1S/C21H28FN5O/c22-18-14-23-21(24-15-18)27-9-7-19(20(28)16-27)26-12-10-25(11-13-26)8-6-17-4-2-1-3-5-17/h1-5,14-15,19-20,28H,6-13,16H2/t19-,20-/m1/s1
• InChIKey: PHDPOYLQLGWEAK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-fluoropyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-fluoropyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-fluoro-2-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64171046
• LogD (pH = 7.4): 1.1210101
• Log P: 2.1760325
• 摩尔折射率: 109.2792 cm^3
• 极化性: 41.329735 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.87
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5