N-(propan-2-yl)-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase ID: 526171
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: n1(c(CN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)ccc1)c1cnccc1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C24H35N5O/c1-19(2)26-24(30)20-7-15-28(16-8-20)21-9-13-27(14-10-21)18-23-6-4-12-29(23)22-5-3-11-25-17-22/h3-6,11-12,17,19-21H,7-10,13-16,18H2,1-2H3,(H,26,30)
• InChIKey: LRVSMKGYQOCKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• Synonyms: N-isopropyl-1'-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.994189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9274092
• LogD (pH = 7.4): -0.7080246
• Log P: 1.8685231
• Molar Refractivity: 131.793 cm^3
• Polarizability: 47.85814 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.59
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5