methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 623427
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C22H34N2O5/c1-26-19-6-4-18(21(14-19)27-2)16-23-9-8-20(24-10-12-29-13-11-24)17(15-23)5-7-22(25)28-3/h4,6,14,17,20H,5,7-13,15-16H2,1-3H3/t17-,20+/m0/s1
• InChIKey: SRVZMHDRSQWYSJ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,4-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): -2.1997888
• LogD (pH = 7.4): 0.23318635
• Log P: 1.6017189
• 摩尔折射率: 112.1056 cm^3
• 极化性: 44.20313 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: -0.28
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6