4-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)morpholine

• ChemBase ID: 374777
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(N2CCOCC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-26-21-6-5-18(14-19(21)16-25-9-3-7-22-25)15-23-8-2-4-20(17-23)24-10-12-27-13-11-24/h3,5-7,9,14,20H,2,4,8,10-13,15-17H2,1H3
• InChIKey: JMMVARYTBCUHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)morpholine
• IUPAC Traditional name: 4-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)morpholine
• Synonyms: 4-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8757356
• LogD (pH = 7.4): 0.8686732
• Log P: 2.175013
• Molar Refractivity: 118.8847 cm^3
• Polarizability: 41.70783 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.35
• LOG S: -1.25
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5