1-(morpholin-4-yl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 396787
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(C(=O)CCC2CN(CCCn3nccc3)CCC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C18H30N4O2/c23-18(21-12-14-24-15-13-21)6-5-17-4-1-8-20(16-17)9-3-11-22-10-2-7-19-22/h2,7,10,17H,1,3-6,8-9,11-16H2
• InChIKey: YLNAIXLQDKBJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}propan-1-one
• Synonyms: 4-(3-{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}propanoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6959524
• LogD (pH = 7.4): -1.4005259
• Log P: 0.6858537
• Molar Refractivity: 106.017 cm^3
• Polarizability: 36.65453 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -1.26
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7