3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 747100
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C24H27N5O2/c30-22(28-17-19-4-3-11-25-16-19)8-7-18-9-14-29(15-10-18)24(31)21-6-2-1-5-20(21)23-26-12-13-27-23/h1-6,11-13,16,18H,7-10,14-15,17H2,(H,26,27)(H,28,30)
• InChIKey: SVFIVPHOCBXHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[2-(1H-imidazol-2-yl)benzoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1691779
• LogD (pH = 7.4): 1.7873988
• Log P: 1.8073534
• Molar Refractivity: 129.7188 cm^3
• Polarizability: 45.989056 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -5.03
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7