N-[3-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 373357
• Molecular Formular: C27H32N4O2S
• Molecular Mass: 476.63358
• Monoisotopic Mass: 476.22459728
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(N3CCC(C(c4sccc4)O)CC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C27H32N4O2S/c32-26(25-7-3-17-34-25)20-8-13-30(14-9-20)23-10-15-31(16-11-23)24-6-1-5-22(18-24)29-27(33)21-4-2-12-28-19-21/h1-7,12,17-20,23,26,32H,8-11,13-16H2,(H,29,33)
• InChIKey: BXHQWVFVNALXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N-(3-{4-[hydroxy(2-thienyl)methyl]-1,4'-bipiperidin-1'-yl}phenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.449663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22421356
• LogD (pH = 7.4): 1.7959838
• Log P: 3.45809
• Molar Refractivity: 139.0293 cm^3
• Polarizability: 52.367325 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -5.82
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6