2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide

• ChemBase ID: 858375
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(CC(=O)N)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C16H25N3O/c1-12(2)13-5-7-14(8-6-13)18-15-4-3-9-19(10-15)11-16(17)20/h5-8,12,15,18H,3-4,9-11H2,1-2H3,(H2,17,20)
• InChIKey: HEYDCHUDHKCAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}acetamide
• Synonyms: 2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.427223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05185909
• LogD (pH = 7.4): 1.5942492
• Log P: 1.8462828
• Molar Refractivity: 83.5797 cm^3
• Polarizability: 31.815285 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.14
• LOG S: -3.04
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5