4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]azepan-4-ol

• ChemBase ID: 751033
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(C/C(=C/c2ccccc2)/C)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H25NO2/c1-15(12-16-6-3-2-4-7-16)13-18-10-5-8-17(20,14-19)9-11-18/h2-4,6-7,12,19-20H,5,8-11,13-14H2,1H3/b15-12+
• InChIKey: ZOUJQDWUKMJDSR-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]azepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2792767
• LogD (pH = 7.4): 0.37898746
• Log P: 1.8370085
• Molar Refractivity: 83.7521 cm^3
• Polarizability: 32.468914 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -1.8
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4