2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 818390
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCCn3nccc3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCCCn1cccn1
• InChI: InChI=1S/C19H26N4O4S/c1-28(25,26)23-14-8-16(9-15-23)27-18-7-3-2-6-17(18)19(24)20-10-4-12-22-13-5-11-21-22/h2-3,5-7,11,13,16H,4,8-10,12,14-15H2,1H3,(H,20,24)
• InChIKey: UDRBGDBQGSQESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(pyrazol-1-yl)propyl]benzamide
• Synonyms: 2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07196534
• LogD (pH = 7.4): -0.07183093
• Log P: -0.07182914
• Molar Refractivity: 117.6774 cm^3
• Polarizability: 41.45242 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.87
• LOG S: -4.83
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7