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

• ChemBase ID: 707044
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C(=O)(C1CN(C2CCN(Cc3cn(nc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H33N5O2/c1-22-14-17(13-21-22)15-23-7-4-19(5-8-23)25-6-2-3-18(16-25)20(26)24-9-11-27-12-10-24/h13-14,18-19H,2-12,15-16H2,1H3
• InChIKey: GUSDSDZOEQVITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• Synonyms: 1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.4586067
• LogD (pH = 7.4): -2.6199663
• Log P: 0.020235939
• Molar Refractivity: 117.8732 cm^3
• Polarizability: 41.132473 Å^3
• Polar Surface Area: 53.84 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: 0.29
• LOG S: -3.5
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4