(2S)-2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]-3-methylbutanamide

• ChemBase ID: 640590
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: N(C(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)[C@H](C(=O)N)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C21H33N3O4/c1-13(2)19(20(22)25)23-21(26)15-6-7-17(27-5)18(12-15)28-16-8-10-24(11-9-16)14(3)4/h6-7,12-14,16,19H,8-11H2,1-5H3,(H2,22,25)(H,23,26)/t19-/m0/s1
• InChIKey: NOMOSEKZKGIYKF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxyphenyl}formamido)-3-methylbutanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.606677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5159446
• LogD (pH = 7.4): 0.09957017
• Log P: 1.6597089
• Molar Refractivity: 108.9743 cm^3
• Polarizability: 42.313023 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -2.36
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5