2-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylazepane

• ChemBase ID: 343550
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)C1N(C)CCCCC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C20H30N2O3/c1-21-13-5-3-4-6-19(21)20(23)22-14-11-18(12-15-22)25-17-9-7-16(24-2)8-10-17/h7-10,18-19H,3-6,11-15H2,1-2H3
• InChIKey: IPEIYMVBIBMERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5269169
• LogD (pH = 7.4): 1.2315279
• Log P: 2.3099933
• Molar Refractivity: 98.624 cm^3
• Polarizability: 38.738518 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -4.39
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4