1-[2-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)phenyl]ethan-1-one

• ChemBase ID: 358893
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)C(C)C)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H28N2O2/c1-16(2)18-10-12-19(13-11-18)24-20-7-6-14-25(15-20)23(27)22-9-5-4-8-21(22)17(3)26/h4-5,8-13,16,20,24H,6-7,14-15H2,1-3H3
• InChIKey: SSRMLGYDQZKJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(2-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}phenyl)ethanone
• Synonyms: 1-[2-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7134736
• LogD (pH = 7.4): 3.8125365
• Log P: 3.8139584
• Molar Refractivity: 111.0174 cm^3
• Polarizability: 41.56138 Å^3
• Polar Surface Area: 49.41 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: 4.14
• LOG S: -5.57
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4