N-[3-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase ID: 479623
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N[C@H](C(=O)N)Cc3ccccc3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-35-26-13-6-5-12-24(26)28(34)31-22-10-7-11-23(19-22)32-16-14-21(15-17-32)30-25(27(29)33)18-20-8-3-2-4-9-20/h2-13,19,21,25,30H,14-18H2,1H3,(H2,29,33)(H,31,34)/t25-/m0/s1
• InChIKey: ULMNJKQGJZLESN-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[3-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• Synonyms: N-(1-{3-[(2-methoxybenzoyl)amino]phenyl}-4-piperidinyl)-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979621
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.62654614
• LogD (pH = 7.4): 2.2275953
• Log P: 3.5553927
• Molar Refractivity: 139.6594 cm^3
• Polarizability: 52.93099 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.01
• LOG S: -3.93
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 8