2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 624299
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c22-20(27)18-7-4-10-23-21(18)26-11-8-16(9-12-26)19-14-17(24-25-19)13-15-5-2-1-3-6-15/h1-7,10,14,16H,8-9,11-13H2,(H2,22,27)(H,24,25)
• InChIKey: LSIMIDUFADJWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.717454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5408266
• LogD (pH = 7.4): 2.6895533
• Log P: 2.6918457
• Molar Refractivity: 107.4625 cm^3
• Polarizability: 39.55908 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -4.06
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5