3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)butan-1-ol

• ChemBase ID: 491830
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC(CCO)C)cc1
• Canonical SMILES: OCCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-18(13-16-27)25-22-10-9-21(17-24-22)23(28)26-14-11-20(12-15-26)8-7-19-5-3-2-4-6-19/h2-6,9-10,17-18,20,27H,7-8,11-16H2,1H3,(H,24,25)
• InChIKey: KWKRCNCJEQENFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)butan-1-ol
• IUPAC Traditional name: 3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)butan-1-ol
• Synonyms: 3-[(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9468348
• LogD (pH = 7.4): 3.0657935
• Log P: 3.0675607
• Molar Refractivity: 114.8443 cm^3
• Polarizability: 43.068645 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.36
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8