N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 538870
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CNC(=O)c3cnccc3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C24H29N5O/c1-18-12-19(2)29(27-18)23-9-3-6-20(13-23)16-28-11-5-7-21(17-28)14-26-24(30)22-8-4-10-25-15-22/h3-4,6,8-10,12-13,15,21H,5,7,11,14,16-17H2,1-2H3,(H,26,30)
• InChIKey: FXSJAHHAYWKJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6099354
• LogD (pH = 7.4): 1.0610094
• Log P: 2.5000765
• Molar Refractivity: 120.762 cm^3
• Polarizability: 46.15564 Å^3
• Polar Surface Area: 63.05 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: 3.17
• LOG S: -5.43
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6