4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide

• ChemBase ID: 339657
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC2CN(Cc3ncccc3)CCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H27N5O2/c1-16-7-8-17(13-20(16)27-12-10-24-22(27)29)21(28)25-19-6-4-11-26(15-19)14-18-5-2-3-9-23-18/h2-3,5,7-9,13,19H,4,6,10-12,14-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: OUNZWPPWUZVYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• Synonyms: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3046747
• LogD (pH = 7.4): 1.3872277
• Log P: 1.4538473
• Molar Refractivity: 111.8214 cm^3
• Polarizability: 42.59398 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -4.58
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5