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

• ChemBase编号: 674325
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(c(cc1)O)OCC)CCC(=O)OC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCOCC1
• InChI: InChI=1S/C22H34N2O5/c1-3-29-21-14-17(4-6-20(21)25)15-23-9-8-19(24-10-12-28-13-11-24)18(16-23)5-7-22(26)27-2/h4,6,14,18-19,25H,3,5,7-13,15-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: UEERLYDYUAICBS-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.000045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1115112
• LogD (pH = 7.4): 0.31277376
• Log P: 1.5018687
• 摩尔折射率: 112.3719 cm^3
• 极化性: 44.1334 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 1.65
• LOG S: -2.08
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6