(3S,4S)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 576565
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-2-23-22-24-12-16(13-25-22)14-26-10-9-20(21(27)15-26)19-8-7-17-5-3-4-6-18(17)11-19/h3-8,11-13,20-21,27H,2,9-10,14-15H2,1H3,(H,23,24,25)/t20-,21+/m0/s1
• InChIKey: XTDYRSCEEMYPAM-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4519005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42435026
• LogD (pH = 7.4): 2.1685312
• Log P: 2.7632203
• 摩尔折射率: 110.6737 cm^3
• 极化性: 42.883526 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: 3.53
• LOG S: -3.85
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5