2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-methylazepane

• ChemBase ID: 398998
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: C(=O)(N1CCC(Oc2cc(F)ccc2)CC1)C1N(C)CCCCC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H27FN2O2/c1-21-11-4-2-3-8-18(21)19(23)22-12-9-16(10-13-22)24-17-7-5-6-15(20)14-17/h5-7,14,16,18H,2-4,8-13H2,1H3
• InChIKey: IJJWIRSWOBSSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-methylazepane
• IUPAC Traditional name: 2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-methylazepane
• Synonyms: 2-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-1-methylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22654371
• LogD (pH = 7.4): 1.5319011
• Log P: 2.6103666
• Molar Refractivity: 92.3772 cm^3
• Polarizability: 35.88291 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.42
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3