{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 848641
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1C1CCCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O2/c1-29-22-9-5-6-19(14-22)15-24(18-28)10-12-27(13-11-24)17-21-16-25-26-23(21)20-7-3-2-4-8-20/h5-6,9,14,16,20,28H,2-4,7-8,10-13,15,17-18H2,1H3,(H,25,26)
• InChIKey: QHDMMQVVYKXZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• Synonyms: [1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1932073
• LogD (pH = 7.4): 2.9498823
• Log P: 4.0410614
• Molar Refractivity: 118.1814 cm^3
• Polarizability: 45.561214 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: 4.0
• LOG S: -3.64
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6