N-[2-(3-methoxyphenyl)-1-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide

• ChemBase ID: 449742
• Molecular Formular: C26H40N2O3
• Molecular Mass: 428.6074
• Monoisotopic Mass: 428.30389315
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C26H40N2O3/c1-19(2)10-11-25(29)28-14-12-22(13-15-28)24(27(5)26(30)16-20(3)4)18-21-8-7-9-23(17-21)31-6/h7-11,17,19-20,22,24H,12-16,18H2,1-6H3/b11-10+
• InChIKey: UVZNQTDOOSBREM-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide
• Synonyms: N-(2-(3-methoxyphenyl)-1-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}ethyl)-N,3-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.353233
• LogD (pH = 7.4): 4.3532343
• Log P: 4.3532343
• Molar Refractivity: 127.5479 cm^3
• Polarizability: 49.28468 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.53
• LOG S: -5.68
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6