3-(6-chloropyridin-3-yl)-1-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea

• ChemBase ID: 420068
• Molecular Formular: C17H26ClN5O
• Molecular Mass: 351.87424
• Monoisotopic Mass: 351.18258816
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Nc2cnc(Cl)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C17H26ClN5O/c1-22-9-6-15(7-10-22)23-8-2-3-14(12-23)21-17(24)20-13-4-5-16(18)19-11-13/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H2,20,21,24)
• InChIKey: FQDYACAKFDBNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridin-3-yl)-1-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(6-chloropyridin-3-yl)-1-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea
• Synonyms: N-(6-chloro-3-pyridinyl)-N'-(1'-methyl-1,4'-bipiperidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.225473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.552477
• LogD (pH = 7.4): -0.8922303
• Log P: 1.2186513
• Molar Refractivity: 98.885 cm^3
• Polarizability: 37.395428 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.82
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 3