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

• ChemBase ID: 450809
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c26-16-4-13-23-21-10-9-20(17-24-21)22(27)25-14-11-19(12-15-25)8-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,17,19,26H,4,7-8,11-16H2,(H,23,24)
• InChIKey: LHCJEGIZCKVGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5225985
• LogD (pH = 7.4): 2.6490877
• Log P: 2.6509857
• Molar Refractivity: 110.4255 cm^3
• Polarizability: 41.226208 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: 2.44
• LOG S: -3.96
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8