3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indazole

• ChemBase ID: 696774
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-8-10-17(11-9-15)26-14-16-5-4-12-24(13-16)21(25)20-18-6-2-3-7-19(18)22-23-20/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,22,23)
• InChIKey: PSWDDYDXHZFCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indazole
• Synonyms: 3-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6479318
• LogD (pH = 7.4): 3.647267
• Log P: 3.6479404
• Molar Refractivity: 102.3175 cm^3
• Polarizability: 39.851738 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.16
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4