1-[3-({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propyl]piperidin-3-ol

• ChemBase ID: 403758
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1c(onc1C(C)C)c1cnc(NCCCN2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)CCCNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)17-21-18(25-22-17)14-6-7-16(20-11-14)19-8-4-10-23-9-3-5-15(24)12-23/h6-7,11,13,15,24H,3-5,8-10,12H2,1-2H3,(H,19,20)
• InChIKey: AIFGGMHRZJHDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propyl]piperidin-3-ol
• IUPAC Traditional name: 1-(3-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}propyl)piperidin-3-ol
• Synonyms: 1-(3-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}propyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8858756
• LogD (pH = 7.4): 0.9150109
• Log P: 2.3095932
• Molar Refractivity: 110.3399 cm^3
• Polarizability: 37.556355 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.53
• LOG S: -2.87
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 7