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

• ChemBase ID: 662168
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCC(O)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)O
• InChI: InChI=1S/C22H29N3O2/c1-17(26)15-23-21-10-9-20(16-24-21)22(27)25-13-11-19(12-14-25)8-7-18-5-3-2-4-6-18/h2-6,9-10,16-17,19,26H,7-8,11-15H2,1H3,(H,23,24)
• InChIKey: ZSHUJMWCVZOPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8852763
• LogD (pH = 7.4): 3.0058067
• Log P: 3.007601
• Molar Refractivity: 109.9789 cm^3
• Polarizability: 41.22613 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.47
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7