(3S,4S)-4-(4-fluorophenyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 821510
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)ccc1)c1ncccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H21FN4O/c21-16-6-4-15(5-7-16)18-8-12-24(14-19(18)26)13-17-3-1-11-25(17)20-22-9-2-10-23-20/h1-7,9-11,18-19,26H,8,12-14H2/t18-,19+/m0/s1
• InChIKey: QEVSGHZZGNYWOG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38940102
• LogD (pH = 7.4): 2.1623185
• Log P: 2.9683793
• 摩尔折射率: 109.1274 cm^3
• 极化性: 37.489174 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.81
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4