N-(2-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 332997
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C18H26N4O2/c1-13(23)19-9-8-14-5-3-4-10-22(14)12-18-16-11-15(24-2)6-7-17(16)20-21-18/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: CAVNFVAVNIVVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2125609
• LogD (pH = 7.4): 0.5366986
• Log P: 1.1534609
• Molar Refractivity: 94.628 cm^3
• Polarizability: 37.576878 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.69
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6