methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 842036
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: c1(CN2C[C@@H]([C@H](N3CCOCC3)CC2)CCC(=O)OC)c(ccc(c1)OC)O
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C21H32N2O5/c1-26-18-4-5-20(24)17(13-18)15-22-8-7-19(23-9-11-28-12-10-23)16(14-22)3-6-21(25)27-2/h4-5,13,16,19,24H,3,6-12,14-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: WGOAUQICISFOOQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2-hydroxy-5-methoxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 8.686379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7415638
• LogD (pH = 7.4): -0.6463644
• Log P: 0.47665185
• 摩尔折射率: 107.6233 cm^3
• 极化性: 42.293182 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.17
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6