3-{[1-(adamantan-2-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 853717
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H36N2O3/c1-29-10-7-26-25(28)19-3-2-4-23(16-19)30-22-5-8-27(9-6-22)24-20-12-17-11-18(14-20)15-21(24)13-17/h2-4,16-18,20-22,24H,5-15H2,1H3,(H,26,28)
• InChIKey: NFEKTCXEGDHREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(adamantan-2-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-{[1-(adamantan-2-yl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-{[1-(2-adamantyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43647355
• LogD (pH = 7.4): 0.20913258
• Log P: 3.0455241
• Molar Refractivity: 118.4411 cm^3
• Polarizability: 46.287033 Å^3
• Polar Surface Area: 50.8 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: 3.58
• LOG S: -4.88
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6