1-amino-N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}cyclobutane-1-carboxamide

• ChemBase ID: 467345
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c12c(CN3CC(CNC(=O)C4(N)CCC4)CCC3)cccc1non2
• Canonical SMILES: O=C(C1(N)CCC1)NCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H25N5O2/c19-18(7-3-8-18)17(24)20-10-13-4-2-9-23(11-13)12-14-5-1-6-15-16(14)22-25-21-15/h1,5-6,13H,2-4,7-12,19H2,(H,20,24)
• InChIKey: RYBQQGHJPMOMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}cyclobutane-1-carboxamide
• Synonyms: 1-amino-N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.7172413
• LogD (pH = 7.4): -1.4218653
• Log P: 1.0109977
• Molar Refractivity: 95.434 cm^3
• Polarizability: 37.87006 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -3.31
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5