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

• ChemBase ID: 354011
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(c(cc1)OC)O)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H32N2O5/c1-26-20-5-3-16(13-19(20)24)14-22-8-7-18(23-9-11-28-12-10-23)17(15-22)4-6-21(25)27-2/h3,5,13,17-18,24H,4,6-12,14-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: HIXKTEJPTCDRJR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(3-hydroxy-4-methoxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.912986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2787037
• LogD (pH = 7.4): 0.15819001
• Log P: 1.2178876
• Molar Refractivity: 107.6233 cm^3
• Polarizability: 42.29534 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.12
• LOG S: -1.32
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6