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

• ChemBase ID: 361448
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(c(CN2CCC(CCC(=O)N3CCOCC3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H30N4O2/c27-22(25-14-16-28-17-15-25)7-6-19-8-12-24(13-9-19)18-20-4-3-11-26(20)21-5-1-2-10-23-21/h1-5,10-11,19H,6-9,12-18H2
• InChIKey: ORYFEEVDHQWBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7916191
• LogD (pH = 7.4): 0.8849947
• Log P: 2.3011372
• Molar Refractivity: 120.6353 cm^3
• Polarizability: 42.645916 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: -2.31
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6