3-(6-methoxynaphthalene-2-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 589299
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C24H29N3O2/c1-16(2)23-13-21(25-26-23)15-27-10-4-5-20(14-27)24(28)19-7-6-18-12-22(29-3)9-8-17(18)11-19/h6-9,11-13,16,20H,4-5,10,14-15H2,1-3H3,(H,25,26)
• InChIKey: XXMBUQGZVAKEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalene-2-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• Synonyms: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.818388
• LogD (pH = 7.4): 4.090367
• Log P: 4.202418
• Molar Refractivity: 116.8696 cm^3
• Polarizability: 45.968044 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -4.86
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4