1-{5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase ID: 597111
• Molecular Formular: C28H34N4O3
• Molecular Mass: 474.59456
• Monoisotopic Mass: 474.26309097
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCCc1ccccc1
• InChI: InChI=1S/C28H34N4O3/c33-23-10-8-22(9-11-23)19-30-16-14-26-25(20-30)27(28(35)31-17-12-24(34)13-18-31)29-32(26)15-4-7-21-5-2-1-3-6-21/h1-3,5-6,8-11,24,33-34H,4,7,12-20H2
• InChIKey: AVEOJRJGDDPYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 1-{5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• Synonyms: 1-{[5-(4-hydroxybenzyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5600418
• LogD (pH = 7.4): 2.8361433
• Log P: 2.9542038
• Molar Refractivity: 149.5878 cm^3
• Polarizability: 52.315487 Å^3
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.81
• LOG S: -5.74
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 7