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

• ChemBase编号: 718973
• 分子式: C23H36N2O5
• 平均质量: 420.54234
• 单一同位素质量: 420.26242226
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C23H36N2O5/c1-17-21(27-2)7-5-19(23(17)29-4)16-24-10-9-20(25-11-13-30-14-12-25)18(15-24)6-8-22(26)28-3/h5,7,18,20H,6,8-16H2,1-4H3/t18-,20+/m0/s1
• InChIKey: MDJJQOVZVKSMJD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,4-dimethoxy-3-methylbenzyl)-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): -1.7944386
• LogD (pH = 7.4): 0.625805
• Log P: 2.1151402
• 摩尔折射率: 117.1468 cm^3
• 极化性: 45.96773 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: 2.45
• LOG S: -0.42
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6