1-(morpholin-4-yl)-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propan-1-one

• ChemBase ID: 457471
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(c(CN2CC(CCC(=O)N3CCOCC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H30N4O2/c27-22(25-12-14-28-15-13-25)8-7-19-4-2-10-24(17-19)18-21-6-3-11-26(21)20-5-1-9-23-16-20/h1,3,5-6,9,11,16,19H,2,4,7-8,10,12-15,17-18H2
• InChIKey: JBAKRERPBXXYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propan-1-one
• Synonyms: 4-[3-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.300431
• LogD (pH = 7.4): 0.53438526
• Log P: 1.7846335
• Molar Refractivity: 120.2448 cm^3
• Polarizability: 43.32252 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -1.34
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6