1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 475936
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c12c(non1)ccc(c2)CN1CCC(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C26H26N4O3/c1-32-23-7-3-5-21(16-23)20-4-2-6-22(15-20)27-26(31)19-10-12-30(13-11-19)17-18-8-9-24-25(14-18)29-33-28-24/h2-9,14-16,19H,10-13,17H2,1H3,(H,27,31)
• InChIKey: AKLDPFNWSHZSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-(3'-methoxy-3-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4941211
• LogD (pH = 7.4): 3.2618487
• Log P: 4.261632
• Molar Refractivity: 128.9361 cm^3
• Polarizability: 50.938858 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.46
• LOG S: -4.77
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5