[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]diphenylmethanol

• ChemBase ID: 535961
• Molecular Formular: C28H31NO3
• Molecular Mass: 429.55064
• Monoisotopic Mass: 429.23039386
• SMILES: O1c2c(CC(N3CCC(C(c4ccccc4)(c4ccccc4)O)CC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C28H31NO3/c1-31-26-14-8-9-21-19-25(20-32-27(21)26)29-17-15-24(16-18-29)28(30,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,24-25,30H,15-20H2,1H3
• InChIKey: QJGMOCICYQTLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]diphenylmethanol
• IUPAC Traditional name: [1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]diphenylmethanol
• Synonyms: [1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-piperidinyl](diphenyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.52
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.85

JChem

• Molar Refractivity: 127.5116 cm^3
• Polarizability: 49.91423 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.219064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2782629
• LogD (pH = 7.4): 4.050798
• Log P: 4.848626