(3-benzyl-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 460673
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n1(ncc(c1)CN1CC(Cc2ccccc2)(CO)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)(CO)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-29-23-11-6-5-10-22(23)27-17-21(15-25-27)16-26-13-7-12-24(18-26,19-28)14-20-8-3-2-4-9-20/h2-6,8-11,15,17,28H,7,12-14,16,18-19H2,1H3
• InChIKey: RXBHGTGBDUJGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-benzyl-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (3-benzyl-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (3-benzyl-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9587111
• LogD (pH = 7.4): 2.7256534
• Log P: 3.733731
• Molar Refractivity: 116.908 cm^3
• Polarizability: 45.617485 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -4.24
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6