4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 734361
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(NC(CCc2ccc(cc2)O)C)CC1)Nc1ccccc1
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)Nc1ccccc1)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H29N3O2/c1-17(7-8-18-9-11-21(26)12-10-18)23-20-13-15-25(16-14-20)22(27)24-19-5-3-2-4-6-19/h2-6,9-12,17,20,23,26H,7-8,13-16H2,1H3,(H,24,27)
• InChIKey: MKUTWVTYETYSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{[3-(4-hydroxyphenyl)-1-methylpropyl]amino}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0404625
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3066022
• LogD (pH = 7.4): 0.7337319
• Log P: 2.8184152
• Molar Refractivity: 109.9158 cm^3
• Polarizability: 42.001087 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.13
• LOG S: -3.12
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6