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

• ChemBase ID: 436208
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CCCc1ccccc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CCCc1ccccc1
• InChI: InChI=1S/C30H38N4O2/c35-26-15-21-33(22-16-26)30(36)29-27-23-32(18-7-13-24-9-3-1-4-10-24)20-17-28(27)34(31-29)19-8-14-25-11-5-2-6-12-25/h1-6,9-12,26,35H,7-8,13-23H2
• InChIKey: QHJCYTPKKKBKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,5-bis(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 1-[1,5-bis(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• Synonyms: 1-{[1,5-bis(3-phenylpropyl)-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): 1.5701168
• LogD (pH = 7.4): 3.3282676
• Log P: 3.9909992
• Molar Refractivity: 156.9629 cm^3
• Polarizability: 55.327938 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -6.8
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 9