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

• ChemBase编号: 777617
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C23H36N2O4/c1-17-18(2)22(27-3)7-5-19(17)15-24-10-9-21(25-11-13-29-14-12-25)20(16-24)6-8-23(26)28-4/h5,7,20-21H,6,8-16H2,1-4H3/t20-,21+/m0/s1
• InChIKey: LSIKTIPPOIVHLF-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4354439
• LogD (pH = 7.4): 0.7240693
• Log P: 2.786233
• 摩尔折射率: 115.7248 cm^3
• 极化性: 45.206825 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -1.38
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6