methyl 3-[(3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 537746
• Molecular Formular: C22H34N2O6
• Molecular Mass: 422.51516
• Monoisotopic Mass: 422.24168682
• SMILES: c1(c(cc(cc1OC)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)OC)O
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H34N2O6/c1-27-19-12-16(13-20(28-2)22(19)26)14-23-7-6-18(24-8-10-30-11-9-24)17(15-23)4-5-21(25)29-3/h12-13,17-18,26H,4-11,14-15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: UNBMJKNDSOOFAY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(4-hydroxy-3,5-dimethoxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.498494
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4881122
• LogD (pH = 7.4): -0.03898577
• Log P: 0.9166219
• Molar Refractivity: 114.0865 cm^3
• Polarizability: 44.82987 Å^3
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.9
• LOG S: -1.32
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 6