4-chloro-2-propanamido-N-[(1-propylpiperidin-4-yl)methyl]benzamide

• ChemBase ID: 630223
• Molecular Formular: C19H28ClN3O2
• Molecular Mass: 365.89752
• Monoisotopic Mass: 365.18700483
• SMILES: c1(c(NC(=O)CC)cc(cc1)Cl)C(=O)NCC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CNC(=O)c1ccc(cc1NC(=O)CC)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-3-9-23-10-7-14(8-11-23)13-21-19(25)16-6-5-15(20)12-17(16)22-18(24)4-2/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: XMSGWZCOCCFTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-propanamido-N-[(1-propylpiperidin-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-chloro-2-propanamido-N-[(1-propylpiperidin-4-yl)methyl]benzamide
• Synonyms: 4-chloro-2-(propionylamino)-N-[(1-propylpiperidin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18879952
• LogD (pH = 7.4): 1.3549763
• Log P: 3.6065903
• Molar Refractivity: 103.8695 cm^3
• Polarizability: 39.13291 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -4.94
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7