N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-3-carbonyl)piperidin-4-amine

• ChemBase ID: 517923
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(NCC2Cc3c(OC2)c(OC)ccc3)CC1)c1cnccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-6-2-4-17-12-16(15-28-21(17)20)13-24-19-7-10-25(11-8-19)22(26)18-5-3-9-23-14-18/h2-6,9,14,16,19,24H,7-8,10-13,15H2,1H3
• InChIKey: NNYZAPGUEFMHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-3-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridine-3-carbonyl)piperidin-4-amine
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-(pyridin-3-ylcarbonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8985945
• LogD (pH = 7.4): -1.2340617
• Log P: 1.3281125
• Molar Refractivity: 107.8645 cm^3
• Polarizability: 41.62042 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: 1.28
• LOG S: -3.07
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5