N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-2-carbonyl)piperidin-4-amine

• ChemBase ID: 663396
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(NCC2Cc3c(OC2)cc(cc3)OC)CC1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-6-5-17-12-16(15-28-21(17)13-19)14-24-18-7-10-25(11-8-18)22(26)20-4-2-3-9-23-20/h2-6,9,13,16,18,24H,7-8,10-12,14-15H2,1H3
• InChIKey: GBYCIFUFZYBXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-2-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-2-carbonyl)piperidin-4-amine
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-(pyridin-2-ylcarbonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.508923
• LogD (pH = 7.4): -0.86777073
• Log P: 1.7139628
• Molar Refractivity: 107.4925 cm^3
• Polarizability: 41.623222 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5