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

• ChemBase编号: 640153
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H30N2O4/c24-16-18-12-17(13-22-8-10-27-11-9-22)14-23(15-18)21(26)7-6-20(25)19-4-2-1-3-5-19/h1-5,17-18,24H,6-16H2/t17-,18+/m1/s1
• InChIKey: GWLCLRVKSAQVDR-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]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3S*,5R*)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.837106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8331346
• LogD (pH = 7.4): 0.21578103
• Log P: 0.2764797
• 摩尔折射率: 104.516 cm^3
• 极化性: 40.600395 Å^3
• 极化表面积: 70.08 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: 0.37
• LOG S: -2.27
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7