methyl 3-[(3S,4R)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 703025
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(SC)cc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H32N2O3S/c1-25-21(24)8-5-18-16-22(15-17-3-6-19(27-2)7-4-17)10-9-20(18)23-11-13-26-14-12-23/h3-4,6-7,18,20H,5,8-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: KEJIIVRISYNOHN-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[4-(methylthio)benzyl]-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4451146
• LogD (pH = 7.4): 0.9423102
• Log P: 2.5452785
• 摩尔折射率: 111.9381 cm^3
• 极化性: 44.04308 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6