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

• ChemBase ID: 653423
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)CC=C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H26N2O/c1-4-6-18(21)20-12-5-7-17(13-20)19-16-10-8-15(9-11-16)14(2)3/h4,8-11,14,17,19H,1,5-7,12-13H2,2-3H3
• InChIKey: LYPNWCDGEIVMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)but-3-en-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}but-3-en-1-one
• Synonyms: 1-(3-butenoyl)-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1477509
• LogD (pH = 7.4): 3.2419095
• Log P: 3.243253
• Molar Refractivity: 89.2161 cm^3
• Polarizability: 33.742058 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: 1
• H Donor: 1
• Log P: 3.56
• LOG S: -4.33
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4