3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-1H-indazole

• ChemBase ID: 750259
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-26-16-7-4-8-17(12-16)27-14-15-6-5-11-24(13-15)21(25)20-18-9-2-3-10-19(18)22-23-20/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H,22,23)
• InChIKey: LDZMRMFWIDMKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.976839
• LogD (pH = 7.4): 2.9761746
• Log P: 2.976848
• Molar Refractivity: 103.7395 cm^3
• Polarizability: 40.59424 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.71
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5