N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 618666
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(CC(CN(C(=O)CCO)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: OCCC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c25-13-10-21(26)24(15-18-6-4-11-22-14-18)17-19-7-5-12-23(16-19)20-8-2-1-3-9-20/h4,6,11,14,19-20,25H,1-3,5,7-10,12-13,15-17H2
• InChIKey: PPVRMPSTYAERCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-hydroxy-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8546253
• LogD (pH = 7.4): -0.89573807
• Log P: 1.6718633
• Molar Refractivity: 104.3011 cm^3
• Polarizability: 40.787575 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -2.06
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7