3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}propanamide

• ChemBase ID: 480141
• Molecular Formular: C16H24ClN3O
• Molecular Mass: 309.83426
• Monoisotopic Mass: 309.16079008
• SMILES: N1(c2cc(c(cc2)C)Cl)CCC(CC1)N(CCC(=O)N)C
• Canonical SMILES: NC(=O)CCN(C1CCN(CC1)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C16H24ClN3O/c1-12-3-4-14(11-15(12)17)20-9-5-13(6-10-20)19(2)8-7-16(18)21/h3-4,11,13H,5-10H2,1-2H3,(H2,18,21)
• InChIKey: IBXRGYFTVXQPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}propanamide
• IUPAC Traditional name: 3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}propanamide
• Synonyms: 3-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.485212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3004433
• LogD (pH = 7.4): -0.2109232
• Log P: 2.1336153
• Molar Refractivity: 88.3899 cm^3
• Polarizability: 33.67568 Å^3
• Polar Surface Area: 49.57 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: 2.37
• LOG S: -3.48
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5