methyl 3-[(3S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 663525
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(O)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H30N2O4/c1-25-20(24)6-5-17-15-21(14-16-3-2-4-18(23)13-16)8-7-19(17)22-9-11-26-12-10-22/h2-4,13,17,19,23H,5-12,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: HWYOXYJCKLZXGT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(3-hydroxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(3-hydroxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 9.556628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2833834
• LogD (pH = 7.4): 0.11363882
• Log P: 1.222905
• 摩尔折射率: 101.1601 cm^3
• 极化性: 39.766388 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.46
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6