N-[(2-chlorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 675933
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: N1(C(=O)c2cnncc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H23ClN4O2/c21-18-6-2-1-5-16(18)12-22-19(26)8-7-15-4-3-11-25(14-15)20(27)17-9-10-23-24-13-17/h1-2,5-6,9-10,13,15H,3-4,7-8,11-12,14H2,(H,22,26)
• InChIKey: KUOIGIBOVDLXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.603275
• LogD (pH = 7.4): 1.6032815
• Log P: 1.6032816
• Molar Refractivity: 106.2535 cm^3
• Polarizability: 39.91906 Å^3
• Polar Surface Area: 75.19 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: 0.2
• LOG S: -3.5
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6