1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one

• ChemBase ID: 852154
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)C#Cc1ccccc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)C#Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C29H30N4O3/c34-24-14-17-31(18-15-24)29(36)28-25-21-32(27(35)12-11-22-7-3-1-4-8-22)19-16-26(25)33(30-28)20-13-23-9-5-2-6-10-23/h1-10,24,34H,13-21H2
• InChIKey: XKLRGMSVSXUKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one
• IUPAC Traditional name: 1-[3-(4-hydroxypiperidine-1-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one
• Synonyms: 1-{[1-(2-phenylethyl)-5-(3-phenyl-2-propynoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6911707
• LogD (pH = 7.4): 2.6911714
• Log P: 2.6911714
• Molar Refractivity: 148.4691 cm^3
• Polarizability: 52.208855 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -7.59
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6