(3S,4S)-4-(4-fluorophenyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-ol

• ChemBase编号: 366130
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(ncc(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-13(2)23-19-21-9-14(10-22-19)11-24-8-7-17(18(25)12-24)15-3-5-16(20)6-4-15/h3-6,9-10,13,17-18,25H,7-8,11-12H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: DIFZVFPGWCIQOR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.4372635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15587182
• LogD (pH = 7.4): 1.8599672
• Log P: 2.3330207
• 摩尔折射率: 98.8587 cm^3
• 极化性: 36.838707 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.81
• LOG S: -3.1
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5