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

• ChemBase编号: 626167
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(cc1)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O4/c1-25-19-6-3-17(4-7-19)15-22-10-9-20(23-11-13-27-14-12-23)18(16-22)5-8-21(24)26-2/h3-4,6-7,18,20H,5,8-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: UYELNBSPLKUGRO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(4-methoxybenzyl)-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): -2.2953703
• LogD (pH = 7.4): 0.04814808
• Log P: 1.7593901
• 摩尔折射率: 105.6424 cm^3
• 极化性: 41.67787 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: 1.86
• LOG S: -0.63
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6