3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[3-(dimethylamino)phenyl]propanamide

• ChemBase ID: 604909
• Molecular Formular: C28H41N5O
• Molecular Mass: 463.65804
• Monoisotopic Mass: 463.33111096
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2cc(N(C)C)ccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1cccc(c1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C28H41N5O/c1-30(2)26-11-7-10-25(20-26)29-28(34)13-12-24-22-32(21-23-8-5-4-6-9-23)15-14-27(24)33-18-16-31(3)17-19-33/h4-11,20,24,27H,12-19,21-22H2,1-3H3,(H,29,34)/t24-,27+/m0/s1
• InChIKey: QMRLAQBUPGXSLV-RPLLCQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[3-(dimethylamino)phenyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[3-(dimethylamino)phenyl]propanamide
• Synonyms: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-[3-(dimethylamino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2622128
• LogD (pH = 7.4): 0.94862425
• Log P: 3.3791332
• Molar Refractivity: 144.0916 cm^3
• Polarizability: 54.880886 Å^3
• Polar Surface Area: 42.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.29
• Polar Surface Area: 42.06 Å^2
• Rotatable Bonds: 7