(3S,4R)-4-(hydroxymethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 580504
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(N2C[C@H]([C@H](CC2)CO)O)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@@H]([C@@H](C1)O)CO)C
• InChI: InChI=1S/C14H23N3O2/c1-3-4-11-7-15-10(2)16-14(11)17-6-5-12(9-18)13(19)8-17/h7,12-13,18-19H,3-6,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: OWJOMRXDBCBMDY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-(2-methyl-5-propyl-4-pyrimidinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.437006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8482984
• LogD (pH = 7.4): 1.4686016
• Log P: 1.4872663
• 摩尔折射率: 76.137 cm^3
• 极化性: 28.458334 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -1.44
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4