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

• ChemBase ID: 559376
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCCCC1)c1cc(ncc1)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-7-5-6-17-12-16(15-28-21(17)19)14-24-20-13-18(8-9-23-20)22(26)25-10-3-2-4-11-25/h5-9,13,16H,2-4,10-12,14-15H2,1H3,(H,23,24)
• InChIKey: XCZRVXWXBWYZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5192425
• LogD (pH = 7.4): 2.6008024
• Log P: 2.6019561
• Molar Refractivity: 110.3574 cm^3
• Polarizability: 41.236275 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: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.48
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5