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

• ChemBase ID: 573683
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(c(CN2CC(N3CCOCC3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-2-8-20-19(7-1)23-10-4-6-18(23)16-21-9-3-5-17(15-21)22-11-13-24-14-12-22/h1-2,4,6-8,10,17H,3,5,9,11-16H2
• InChIKey: HDSDVDXXEUMNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.579612
• LogD (pH = 7.4): 1.1731892
• Log P: 2.438656
• Molar Refractivity: 106.692 cm^3
• Polarizability: 37.446712 Å^3
• Polar Surface Area: 33.53 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: 2.29
• LOG S: -0.83
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4