2-(cyclohexylmethyl)-4-(3-methyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase ID: 369547
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-12-15(10-17-18-12)16(20)19-7-8-21-14(11-19)9-13-5-3-2-4-6-13/h10,13-14H,2-9,11H2,1H3,(H,17,18)
• InChIKey: RBUSSKLCDHHMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylmethyl)-4-(3-methyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC Traditional name: 2-(cyclohexylmethyl)-4-(3-methyl-1H-pyrazole-4-carbonyl)morpholine
• Synonyms: 2-(cyclohexylmethyl)-4-[(3-methyl-1H-pyrazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0287557
• LogD (pH = 7.4): 2.0289335
• Log P: 2.0289571
• Molar Refractivity: 82.3764 cm^3
• Polarizability: 31.242142 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -3.71
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3