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

• ChemBase ID: 348018
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H31N5O2/c1-28(16-13-22-9-4-5-14-26-22)24(31)12-11-20-7-6-15-29(17-20)25(32)19-30-18-21-8-2-3-10-23(21)27-30/h2-5,8-10,14,18,20H,6-7,11-13,15-17,19H2,1H3
• InChIKey: RAGIJVCOYSSOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1007664
• LogD (pH = 7.4): 2.1441705
• Log P: 2.1447551
• Molar Refractivity: 134.4693 cm^3
• Polarizability: 48.972816 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -4.56
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8