3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 512472
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C23H27N5O2/c29-22(25-15-19-4-3-11-24-14-19)8-7-18-9-12-27(13-10-18)23(30)17-28-16-20-5-1-2-6-21(20)26-28/h1-6,11,14,16,18H,7-10,12-13,15,17H2,(H,25,29)
• InChIKey: YQMXHQBMOYBMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(indazol-2-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-[1-(2H-indazol-2-ylacetyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4520863
• LogD (pH = 7.4): 1.5236268
• Log P: 1.5246407
• Molar Refractivity: 125.4724 cm^3
• Polarizability: 45.28394 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -4.41
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7