2-(1H-indazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase ID: 533376
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(ncc2c1cccc2)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c27-22(17-26-21-11-5-4-9-19(21)15-23-26)24-20-10-6-13-25(16-20)14-12-18-7-2-1-3-8-18/h1-5,7-9,11,15,20H,6,10,12-14,16-17H2,(H,24,27)
• InChIKey: LYTQFZZCFSOLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(indazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(1H-indazol-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.453714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.021623276
• LogD (pH = 7.4): 1.7867929
• Log P: 2.812044
• Molar Refractivity: 118.6905 cm^3
• Polarizability: 42.777508 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -4.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6