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

• ChemBase ID: 686088
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H29N3O2/c1-16(2)18-9-11-20(12-10-18)25-22-8-5-13-26(15-22)23(28)19-6-4-7-21(14-19)24-17(3)27/h4,6-7,9-12,14,16,22,25H,5,8,13,15H2,1-3H3,(H,24,27)
• InChIKey: SXFVJBWABQGPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3935363
• LogD (pH = 7.4): 3.4925992
• Log P: 3.4940212
• Molar Refractivity: 115.4776 cm^3
• Polarizability: 42.698807 Å^3
• Polar Surface Area: 61.44 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: 3.92
• LOG S: -6.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4