3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propan-1-ol

• ChemBase ID: 324437
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C23H29N3O2/c1-28-22-9-8-18-12-20(7-6-19(18)13-22)23-21(14-24-25-23)16-26-10-2-4-17(15-26)5-3-11-27/h6-9,12-14,17,27H,2-5,10-11,15-16H2,1H3,(H,24,25)
• InChIKey: MCYUADPBXVEUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
• Synonyms: 3-(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3926865
• LogD (pH = 7.4): 1.7495478
• Log P: 3.7515054
• Molar Refractivity: 113.71 cm^3
• Polarizability: 46.17832 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -3.65
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6