2-chloro-3-methyl-N-[(1-propylpiperidin-3-yl)methyl]benzamide

• ChemBase ID: 522325
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: c1(C(=O)NCC2CN(CCC2)CCC)c(c(ccc1)C)Cl
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C17H25ClN2O/c1-3-9-20-10-5-7-14(12-20)11-19-17(21)15-8-4-6-13(2)16(15)18/h4,6,8,14H,3,5,7,9-12H2,1-2H3,(H,19,21)
• InChIKey: XUCDMTHYYCRKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methyl-N-[(1-propylpiperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 2-chloro-3-methyl-N-[(1-propylpiperidin-3-yl)methyl]benzamide
• Synonyms: 2-chloro-3-methyl-N-[(1-propylpiperidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20241597
• LogD (pH = 7.4): 1.5282973
• Log P: 3.5733223
• Molar Refractivity: 89.322 cm^3
• Polarizability: 34.174698 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -4.34
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5