3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 351887
• Molecular Formular: C28H38ClN3O3
• Molecular Mass: 500.07262
• Monoisotopic Mass: 499.26016977
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H38ClN3O3/c1-34-27-5-3-2-4-23(27)12-14-30-28(33)11-8-24-21-31(20-22-6-9-25(29)10-7-22)15-13-26(24)32-16-18-35-19-17-32/h2-7,9-10,24,26H,8,11-21H2,1H3,(H,30,33)/t24-,26+/m0/s1
• InChIKey: KOPNVWXCKVLWRW-AZGAKELHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
• Synonyms: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[2-(2-methoxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.761051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19375378
• LogD (pH = 7.4): 2.5246973
• Log P: 3.6474085
• Molar Refractivity: 141.7646 cm^3
• Polarizability: 55.417084 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -3.83
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9