5-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 596428
• Molecular Formular: C27H39N5O2
• Molecular Mass: 465.63086
• Monoisotopic Mass: 465.31037551
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2CCC(CC2)O)CC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCC(CC1)O)CCc1ccccc1
• InChI: InChI=1S/C27H39N5O2/c1-28-27(34)26-24-19-22(31-14-10-21(11-15-31)30-16-12-23(33)13-17-30)7-8-25(24)32(29-26)18-9-20-5-3-2-4-6-20/h2-6,21-23,33H,7-19H2,1H3,(H,28,34)
• InChIKey: BWTCHNDTTTYFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(4-hydroxy-1,4'-bipiperidin-1'-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9282641
• LogD (pH = 7.4): -0.5607111
• Log P: 1.7576485
• Molar Refractivity: 148.0175 cm^3
• Polarizability: 52.050438 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.38
• LOG S: -4.88
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 6