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

• ChemBase ID: 466347
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: n1(nccc1)c1cc(c(CN2CC(Cc3ccccc3)(CO)CCC2)cc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1C)n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-20-15-23(27-14-6-12-25-27)10-9-22(20)17-26-13-5-11-24(18-26,19-28)16-21-7-3-2-4-8-21/h2-4,6-10,12,14-15,28H,5,11,13,16-19H2,1H3
• InChIKey: FISVKRIZNOJNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0476866
• LogD (pH = 7.4): 2.4086454
• Log P: 4.404824
• Molar Refractivity: 115.486 cm^3
• Polarizability: 44.888405 Å^3
• Polar Surface Area: 41.29 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: 4.14
• LOG S: -4.49
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6