{3-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 348812
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)N2CC(Cc3cc(OC)ccc3)(CO)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc2c1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-28-17-7-4-6-16(12-17)13-22(15-26)10-5-11-25(14-22)21(27)20-18-8-2-3-9-19(18)23-24-20/h4,6-7,12,26H,2-3,5,8-11,13-15H2,1H3,(H,23,24)
• InChIKey: CTXGBSNGNHGFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl}methanol
• Synonyms: [3-(3-methoxybenzyl)-1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.333433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.554761
• LogD (pH = 7.4): 2.554813
• Log P: 2.5548635
• Molar Refractivity: 109.4987 cm^3
• Polarizability: 41.35605 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -4.3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4