(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)methanamine

• ChemBase ID: 689552
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(CC2)CN)cc1
• Canonical SMILES: NCC1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c23-15-18-11-13-27(14-12-18)21-10-9-19(16-24-21)22-25-20(26-28-22)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,16,18H,4,7-8,11-15,23H2
• InChIKey: YSSBVPFTAIHBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)methanamine
• IUPAC Traditional name: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)methanamine
• Synonyms: 1-(1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9772073
• LogD (pH = 7.4): 1.5888289
• Log P: 4.261178
• Molar Refractivity: 123.109 cm^3
• Polarizability: 42.7731 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -4.28
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7