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

• ChemBase ID: 773663
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1cc(O)ccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H32N4O4/c1-35-23-9-3-6-20(14-23)16-31-25-10-12-29(15-19-5-2-7-21(32)13-19)18-24(25)26(28-31)27(34)30-11-4-8-22(33)17-30/h2-3,5-7,9,13-14,22,32-33H,4,8,10-12,15-18H2,1H3
• InChIKey: MIWHOYFHCDFCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.417081
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.367187
• LogD (pH = 7.4): 2.449139
• Log P: 2.5207057
• Molar Refractivity: 146.4742 cm^3
• Polarizability: 51.23169 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.04
• LOG S: -4.0
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 5