(3R,4R)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 702536
• 分子式: C23H33N5OS
• 平均质量: 427.60602
• 单一同位素质量: 427.2405817
• SMILES: N1([C@H]2[C@@H](CN(Cc3cnc(nc3)SC)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N5OS/c1-30-23-24-15-20(16-25-23)17-27-10-8-21(22(29)18-27)28-13-11-26(12-14-28)9-7-19-5-3-2-4-6-19/h2-6,15-16,21-22,29H,7-14,17-18H2,1H3/t21-,22-/m1/s1
• InChIKey: BSYOEFYJDIJEAD-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7841606
• LogD (pH = 7.4): 1.217765
• Log P: 2.4949007
• 摩尔折射率: 125.9358 cm^3
• 极化性: 48.819893 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.84
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6