3-(6-methoxynaphthalene-2-carbonyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine

• ChemBase ID: 840060
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1(CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H34N2O2/c1-18(2)26-13-10-23(11-14-26)27-12-4-5-22(17-27)25(28)21-7-6-20-16-24(29-3)9-8-19(20)15-21/h6-9,15-16,18,22-23H,4-5,10-14,17H2,1-3H3
• InChIKey: KDONTFYQNFSTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalene-2-carbonyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• Synonyms: (1'-isopropyl-1,4'-bipiperidin-3-yl)(6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.421862
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.91564155
• LogD (pH = 7.4): 1.747525
• Log P: 3.805421
• Molar Refractivity: 119.565 cm^3
• Polarizability: 47.84656 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.22
• LOG S: -3.08
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3