3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol

• ChemBase ID: 705493
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCC(O)CO)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)O
• InChI: InChI=1S/C22H29N3O3/c26-16-20(27)15-24-21-9-8-19(14-23-21)22(28)25-12-10-18(11-13-25)7-6-17-4-2-1-3-5-17/h1-5,8-9,14,18,20,26-27H,6-7,10-13,15-16H2,(H,23,24)
• InChIKey: IWXPTUCNZTZNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991707
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8386003
• LogD (pH = 7.4): 1.9589006
• Log P: 1.9606911
• Molar Refractivity: 111.5226 cm^3
• Polarizability: 41.848366 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -3.23
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8