4-(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine

• ChemBase ID: 320154
• Molecular Formular: C21H27ClN4O2
• Molecular Mass: 402.91768
• Monoisotopic Mass: 402.1822538
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H27ClN4O2/c1-24-13-18(20(23-24)16-4-2-6-19(22)12-16)15-25-7-3-5-17(14-25)21(27)26-8-10-28-11-9-26/h2,4,6,12-13,17H,3,5,7-11,14-15H2,1H3
• InChIKey: AGXFLNUCDPKGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• Synonyms: 4-[(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5673246
• LogD (pH = 7.4): 1.028944
• Log P: 2.6305501
• Molar Refractivity: 121.9911 cm^3
• Polarizability: 43.930515 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -2.14
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4