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

• ChemBase编号: 733967
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H30N2O4/c23-16-18-12-17(13-21-7-10-25-11-8-21)14-22(15-18)20(24)6-9-26-19-4-2-1-3-5-19/h1-5,17-18,23H,6-16H2/t17-,18+/m1/s1
• InChIKey: RCAZHGGEZNIFNN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• 别名: [(3S*,5R*)-5-(morpholin-4-ylmethyl)-1-(3-phenoxypropanoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3240685
• LogD (pH = 7.4): 0.20784716
• Log P: 0.4512942
• 摩尔折射率: 100.4671 cm^3
• 极化性: 39.383736 Å^3
• 极化表面积: 62.24 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: 0.6
• LOG S: -2.52
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7