1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 866035
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H25N3O3/c1-22-11-8-21-19(22)14-6-9-23(10-7-14)20(24)16-12-15-4-3-5-17(25-2)18(15)26-13-16/h3-5,8,11,14,16H,6-7,9-10,12-13H2,1-2H3
• InChIKey: YGITWJGXFDHNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9635047
• LogD (pH = 7.4): 1.6267614
• Log P: 1.6593949
• Molar Refractivity: 98.6849 cm^3
• Polarizability: 38.02392 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -3.22
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3