methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 739606
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(C(=O)OC)cc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H32N2O5/c1-27-21(25)8-7-19-16-23(10-9-20(19)24-11-13-29-14-12-24)15-17-3-5-18(6-4-17)22(26)28-2/h3-6,19-20H,7-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XHHHXVUXAAZOAU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[(3S*,4R*)-3-(3-methoxy-3-oxopropyl)-4-(4-morpholinyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0559974
• LogD (pH = 7.4): 0.29674858
• Log P: 1.9205384
• 摩尔折射率: 111.2045 cm^3
• 极化性: 43.58952 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 1.91
• LOG S: -1.31
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7