4-{[(1-benzylpiperidin-3-yl)carbamoyl]amino}-2-chlorobenzamide

• ChemBase ID: 783615
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: c1(c(cc(NC(=O)NC2CN(Cc3ccccc3)CCC2)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H23ClN4O2/c21-18-11-15(8-9-17(18)19(22)26)23-20(27)24-16-7-4-10-25(13-16)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H2,22,26)(H2,23,24,27)
• InChIKey: PKINAECGDBYFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-benzylpiperidin-3-yl)carbamoyl]amino}-2-chlorobenzamide
• IUPAC Traditional name: 4-{[(1-benzylpiperidin-3-yl)carbamoyl]amino}-2-chlorobenzamide
• Synonyms: 4-({[(1-benzylpiperidin-3-yl)amino]carbonyl}amino)-2-chlorobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.85
• LOG S: -4.45
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): 0.17439392
• LogD (pH = 7.4): 1.9477228
• Log P: 2.764454
• Molar Refractivity: 108.2205 cm^3
• Polarizability: 40.66665 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.576844
• H Acceptors: 3