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

• ChemBase编号: 342041
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(nccc1CN1C[C@H]([C@H](CC1)CO)O)C(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H23N3O2/c1-10(2)14-15-5-3-12(16-14)7-17-6-4-11(9-18)13(19)8-17/h3,5,10-11,13,18-19H,4,6-9H2,1-2H3/t11-,13-/m1/s1
• InChIKey: OBUNHTNRBKOZJV-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.595197
• LogD (pH = 7.4): 0.5219226
• Log P: 0.5949245
• 摩尔折射率: 74.3736 cm^3
• 极化性: 28.91515 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: 0.58
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4