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

• ChemBase ID: 406651
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-22-7-4-14-27(18-22)23-11-10-21(17-25-23)24(29)26-15-12-20(13-16-26)9-8-19-5-2-1-3-6-19/h1-3,5-6,10-11,17,20,22,28H,4,7-9,12-16,18H2
• InChIKey: JSZDWSLOBCEPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6089637
• LogD (pH = 7.4): 3.6907
• Log P: 3.6918561
• Molar Refractivity: 117.0061 cm^3
• Polarizability: 44.180393 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.28
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5