(3S,4S)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 674097
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-26-10-9-20-19(13-26)22(25-24-20)23(29)27-11-8-18(21(28)14-27)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,18,21,28H,8-11,13-14H2,1H3,(H,24,25)/t18-,21+/m0/s1
• InChIKey: BRCSLJHOTZGTHM-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.895286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32234186
• LogD (pH = 7.4): 1.7300578
• Log P: 1.8975736
• Molar Refractivity: 114.6057 cm^3
• Polarizability: 44.257767 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.65
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2