1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase编号: 553315
• 分子式: C15H28N2O5S
• 平均质量: 348.45822
• 单一同位素质量: 348.17189301
• SMILES: N1(C(=O)CCS(=O)(=O)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H28N2O5S/c1-23(20,21)7-2-15(19)17-10-13(8-14(11-17)12-18)9-16-3-5-22-6-4-16/h13-14,18H,2-12H2,1H3/t13-,14-/m1/s1
• InChIKey: ZSPFEOUZHMITFJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: [(3R*,5R*)-1-[3-(methylsulfonyl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0414276
• LogD (pH = 7.4): -2.5258708
• Log P: -2.513063
• 摩尔折射率: 88.3959 cm^3
• 极化性: 35.208107 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.18
• LOG S: -1.19
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6