1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 550538
• Molecular Formular: C20H26N8O2
• Molecular Mass: 410.47284
• Monoisotopic Mass: 410.21787211
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCc3nnn[nH]3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)NCc1nnn[nH]1
• InChI: InChI=1S/C20H26N8O2/c29-19(21-12-18-23-25-26-24-18)14-4-3-9-28(13-14)15-7-10-27(11-8-15)20-22-16-5-1-2-6-17(16)30-20/h1-2,5-6,14-15H,3-4,7-13H2,(H,21,29)(H,23,24,25,26)
• InChIKey: JVPQGTYZTBHUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-(1H-tetrazol-5-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9968143
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1875949
• LogD (pH = 7.4): -1.1671134
• Log P: -1.1719996
• Molar Refractivity: 113.2231 cm^3
• Polarizability: 43.01495 Å^3
• Polar Surface Area: 116.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.98
• LOG S: -3.02
• Polar Surface Area: 116.07 Å^2
• Rotatable Bonds: 5