3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 332135
• Molecular Formular: C26H38N2O2
• Molecular Mass: 410.59212
• Monoisotopic Mass: 410.29332847
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H38N2O2/c1-30-24-6-2-4-19(15-24)16-27-25(29)8-7-18-5-3-9-28(17-18)26-22-11-20-10-21(13-22)14-23(26)12-20/h2,4,6,15,18,20-23,26H,3,5,7-14,16-17H2,1H3,(H,27,29)
• InChIKey: HPTSMVIHDDEBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(2-adamantyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.698099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6373752
• LogD (pH = 7.4): 0.9166607
• Log P: 4.133742
• Molar Refractivity: 120.714 cm^3
• Polarizability: 47.66174 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -4.82
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6