3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

• ChemBase ID: 444953
• Molecular Formular: C28H36ClN3O2
• Molecular Mass: 482.05734
• Monoisotopic Mass: 481.24960509
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H36ClN3O2/c29-25-8-4-21(5-9-25)19-31-13-12-27(32-14-16-34-17-15-32)24(20-31)7-11-28(33)30-26-10-6-22-2-1-3-23(22)18-26/h4-6,8-10,18,24,27H,1-3,7,11-17,19-20H2,(H,30,33)/t24-,27+/m0/s1
• InChIKey: ZONFHCPKJJEKHH-RPLLCQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• Synonyms: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.363545
• LogD (pH = 7.4): 3.6944883
• Log P: 4.8171997
• Molar Refractivity: 140.3734 cm^3
• Polarizability: 53.84636 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.64
• LOG S: -4.87
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7