4-(4-fluorophenyl)-1-(1-methylazepane-2-carbonyl)piperidin-4-ol

• ChemBase ID: 552674
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H27FN2O2/c1-21-12-4-2-3-5-17(21)18(23)22-13-10-19(24,11-14-22)15-6-8-16(20)9-7-15/h6-9,17,24H,2-5,10-14H2,1H3
• InChIKey: NGPNFQXAGXPBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-(1-methylazepane-2-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-(1-methylazepane-2-carbonyl)piperidin-4-ol
• Synonyms: 4-(4-fluorophenyl)-1-[(1-methyl-2-azepanyl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9124533
• LogD (pH = 7.4): 0.8459915
• Log P: 1.9244567
• Molar Refractivity: 92.6195 cm^3
• Polarizability: 35.820923 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.59
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2