1-({4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 487596
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H23N5O3/c29-23(27-10-4-6-18(12-27)30-14-17-5-3-9-24-11-17)20-15-31-22(26-20)13-28-16-25-19-7-1-2-8-21(19)28/h1-3,5,7-9,11,15-16,18H,4,6,10,12-14H2
• InChIKey: JVZGXBDOTAAJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-oxazol-2-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-[(4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,3-oxazol-2-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4941775
• LogD (pH = 7.4): 1.825638
• Log P: 1.8319435
• Molar Refractivity: 113.7244 cm^3
• Polarizability: 44.52623 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.12
• LOG S: -4.12
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6