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

• ChemBase ID: 435963
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC(CO)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)CO
• InChI: InChI=1S/C23H31N3O2/c1-2-21(17-27)25-22-11-10-20(16-24-22)23(28)26-14-12-19(13-15-26)9-8-18-6-4-3-5-7-18/h3-7,10-11,16,19,21,27H,2,8-9,12-15,17H2,1H3,(H,24,25)
• InChIKey: WSWIZKMQGJEMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4151511
• LogD (pH = 7.4): 3.5284529
• Log P: 3.5301235
• Molar Refractivity: 114.5029 cm^3
• Polarizability: 43.068565 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: 3.57
• LOG S: -5.03
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8