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

• ChemBase ID: 703025
• Molecular Formular: C21H32N2O3S
• Molecular Mass: 392.55538
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-[4-(methylthio)benzyl]-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4451146
• LogD (pH = 7.4): 0.9423102
• Log P: 2.5452785
• Molar Refractivity: 111.9381 cm^3
• Polarizability: 44.04308 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.5
• LOG S: -1.65
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6