(1s,4s)-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]cyclohexan-1-ol

• ChemBase ID: 474330
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C18H25NO3/c1-2-13-4-3-5-16(10-13)22-17-11-19(12-17)18(21)14-6-8-15(20)9-7-14/h3-5,10,14-15,17,20H,2,6-9,11-12H2,1H3/t14-,15+
• InChIKey: LOLMNEJBVSYZQR-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6341288
• LogD (pH = 7.4): 2.6341293
• Log P: 2.6341293
• Molar Refractivity: 85.0266 cm^3
• Polarizability: 33.39649 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.43
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4