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

• ChemBase编号: 585710
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C22H34N2O3/c1-17-4-5-19(18(2)14-17)15-23-9-8-21(24-10-12-27-13-11-24)20(16-23)6-7-22(25)26-3/h4-5,14,20-21H,6-13,15-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: PYJPJRTYEJDNPX-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2,4-dimethylbenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3060124
• LogD (pH = 7.4): 0.7138209
• Log P: 2.9439042
• 摩尔折射率: 109.2616 cm^3
• 极化性: 42.689816 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -1.61
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6