4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)piperidine

• ChemBase ID: 823008
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H28N2O3/c1-14(2)20-9-7-15(8-10-20)19(22)21-12-18(13-21)24-17-6-4-5-16(11-17)23-3/h4-6,11,14-15,18H,7-10,12-13H2,1-3H3
• InChIKey: HZCMRDJAPAISEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)piperidine
• IUPAC Traditional name: 1-isopropyl-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]piperidine
• Synonyms: 1-isopropyl-4-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2836026
• LogD (pH = 7.4): 0.1253085
• Log P: 2.051693
• Molar Refractivity: 93.8696 cm^3
• Polarizability: 36.898186 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.57
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5