[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-ethylpiperidin-3-yl]methanol

• ChemBase ID: 364866
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H25NO3/c1-2-18(13-20)8-4-9-19(12-18)17(21)15-6-7-16-14(11-15)5-3-10-22-16/h6-7,11,20H,2-5,8-10,12-13H2,1H3
• InChIKey: IWPDTRDUCXVEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-ethylpiperidin-3-yl]methanol
• IUPAC Traditional name: [1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-ethylpiperidin-3-yl]methanol
• Synonyms: [1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3-ethyl-3-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.58

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.070914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3551612
• LogD (pH = 7.4): 2.3551614
• Log P: 2.3551614
• Molar Refractivity: 86.691 cm^3
• Polarizability: 33.178616 Å^3
• Polar Surface Area: 49.77 Å^2