N-[1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 453089
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C2OCCCC2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C25H30N4O2S/c30-25(19-6-2-1-3-7-19)27-24-11-14-26-29(24)20-12-15-28(16-13-20)18-21-9-10-23(32-21)22-8-4-5-17-31-22/h1-3,6-7,9-11,14,20,22H,4-5,8,12-13,15-18H2,(H,27,30)
• InChIKey: YVYPEQACUBDWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: N-[2-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: N-[1-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4285681
• LogD (pH = 7.4): 3.1991127
• Log P: 4.1647916
• Molar Refractivity: 139.8652 cm^3
• Polarizability: 48.928066 Å^3
• Polar Surface Area: 59.39 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: 3.04
• LOG S: -6.47
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6