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

• ChemBase编号: 548260
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2C[C@H]([C@H](CC2)CO)O)cn1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c25-14-17-8-9-24(13-20(17)26)12-15-10-22-21(23-11-15)19-7-3-5-16-4-1-2-6-18(16)19/h1-7,10-11,17,20,25-26H,8-9,12-14H2/t17-,20-/m1/s1
• InChIKey: PGWPZKFSXHIOOZ-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.87
• LOG S: -2.34
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 112.9313 cm^3
• 极化性: 41.292717 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.451211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11875702
• LogD (pH = 7.4): 1.6000029
• Log P: 2.094392