1-[1-(2-phenylethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase ID: 443153
• Molecular Formular: C30H33N5O2
• Molecular Mass: 495.61532
• Monoisotopic Mass: 495.26342532
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C30H33N5O2/c36-24-12-17-34(18-13-24)30(37)29-26-21-33(20-23-10-15-31-27-9-5-4-8-25(23)27)16-14-28(26)35(32-29)19-11-22-6-2-1-3-7-22/h1-10,15,24,36H,11-14,16-21H2
• InChIKey: KTICYTLULWIFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenylethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 1-[1-(2-phenylethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• Synonyms: 1-{[1-(2-phenylethyl)-5-(4-quinolinylmethyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0164688
• LogD (pH = 7.4): 2.6385906
• Log P: 2.9708552
• Molar Refractivity: 156.9272 cm^3
• Polarizability: 56.497543 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -5.96
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6