methyl 3-[(3S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 769460
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(OCc2ccccc2)cc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H36N2O4/c1-31-27(30)12-9-24-20-28(14-13-26(24)29-15-17-32-18-16-29)19-22-7-10-25(11-8-22)33-21-23-5-3-2-4-6-23/h2-8,10-11,24,26H,9,12-21H2,1H3/t24-,26+/m0/s1
• InChIKey: XELXCHYYDZWHCT-AZGAKELHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-{[4-(benzyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[4-(benzyloxy)benzyl]-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5677555
• LogD (pH = 7.4): 1.777628
• Log P: 3.4838634
• 摩尔折射率: 130.255 cm^3
• 极化性: 51.27033 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -2.88
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9