[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(pyrimidin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 821448
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(c2ncccn2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1ncccn1)C
• InChI: InChI=1S/C15H26N4O2/c1-18(6-7-21-2)9-13-8-14(12-20)11-19(10-13)15-16-4-3-5-17-15/h3-5,13-14,20H,6-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: WVEMXWOFFKOAJX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(pyrimidin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(pyrimidin-2-yl)piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrimidin-2-ylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0399735
• LogD (pH = 7.4): -1.6109403
• Log P: 0.28840438
• 摩尔折射率: 84.6122 cm^3
• 极化性: 32.051537 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -0.88
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7