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

• ChemBase编号: 380189
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: N1(Cc2c(c(OC)ccc2)OC)C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H34N2O5/c1-26-20-6-4-5-18(22(20)28-3)16-23-10-9-19(24-11-13-29-14-12-24)17(15-23)7-8-21(25)27-2/h4-6,17,19H,7-16H2,1-3H3/t17-,19+/m0/s1
• InChIKey: HJFQSTSPLYTYDL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,3-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): -2.2153854
• LogD (pH = 7.4): 0.20853777
• Log P: 1.6017189
• 摩尔折射率: 112.1056 cm^3
• 极化性: 44.20465 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: 1.6
• LOG S: 0.19
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6