3-{1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-3-yl}propan-1-ol

• ChemBase ID: 678616
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CC(CCC1)CCCO)c2
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-16-6-11-20-10-5-15-27(18-20)25(29)21-13-14-23-22(17-21)26-24(30-23)12-4-9-19-7-2-1-3-8-19/h1-3,7-8,13-14,17,20,28H,4-6,9-12,15-16,18H2
• InChIKey: SVVNKEFPABQNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-3-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-3-yl}propan-1-ol
• Synonyms: 3-(1-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-3-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.785685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.132196
• LogD (pH = 7.4): 4.1321974
• Log P: 4.1321974
• Molar Refractivity: 117.7038 cm^3
• Polarizability: 46.25333 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -6.3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 8