[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 575833
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(c2nc(ncc2)C)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1ccnc(n1)C)C
• InChI: InChI=1S/C16H28N4O2/c1-13-17-5-4-16(18-13)20-10-14(8-15(11-20)12-21)9-19(2)6-7-22-3/h4-5,14-15,21H,6-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ANOBVIQGUKZAEG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.463904
• LogD (pH = 7.4): -1.1446009
• Log P: 0.7918414
• 摩尔折射率: 89.6041 cm^3
• 极化性: 33.810352 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: -1.17
• LOG S: -0.72
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7