N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 552909
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H31N5O2/c28-21(25-16-20-5-2-15-29-20)7-6-18-8-13-26(14-9-18)17-19-4-1-12-27(19)22-23-10-3-11-24-22/h1,3-4,10-12,18,20H,2,5-9,13-17H2,(H,25,28)
• InChIKey: SKHNTDCWMYGVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: 3-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.782459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8829833
• LogD (pH = 7.4): 0.8410745
• Log P: 2.0930412
• Molar Refractivity: 123.3725 cm^3
• Polarizability: 43.606865 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -3.6
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8