methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 371143
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(cc(c1)OC)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C22H34N2O5/c1-26-19-12-17(13-20(14-19)27-2)15-23-7-6-21(24-8-10-29-11-9-24)18(16-23)4-5-22(25)28-3/h12-14,18,21H,4-11,15-16H2,1-3H3/t18-,21+/m0/s1
• InChIKey: LJXOZBCJYWJRJZ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(3,5-dimethoxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3090365
• LogD (pH = 7.4): 0.11063946
• Log P: 1.6017189
• 摩尔折射率: 112.1056 cm^3
• 极化性: 44.202953 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -0.62
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6