2-(adamantan-1-yl)-1-[4-(1-methoxypropan-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 606518
• Molecular Formular: C21H35NO2
• Molecular Mass: 333.5081
• Monoisotopic Mass: 333.26677937
• SMILES: N1(C(=O)CC23CC4CC(C2)CC(C3)C4)CCC(CC1)C(COC)C
• Canonical SMILES: COCC(C1CCN(CC1)C(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H35NO2/c1-15(14-24-2)19-3-5-22(6-4-19)20(23)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h15-19H,3-14H2,1-2H3
• InChIKey: JKKMFFOFMQGERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1-[4-(1-methoxypropan-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(adamantan-1-yl)-1-[4-(1-methoxypropan-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(1-adamantylacetyl)-4-(2-methoxy-1-methylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1061926
• LogD (pH = 7.4): 3.1061947
• Log P: 3.1061947
• Molar Refractivity: 96.9962 cm^3
• Polarizability: 38.391666 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -4.45
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5