5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 672777
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(Nc3ccc(cc3)C(C)C)CCC1)cc2)[O-]
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C21H24N4O3/c1-14(2)15-5-8-17(9-6-15)22-18-4-3-11-24(13-18)21(26)16-7-10-20-19(12-16)23-28-25(20)27/h5-10,12,14,18,22H,3-4,11,13H2,1-2H3
• InChIKey: JRRSADZNSKXTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-(4-isopropylphenyl)-1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3260202
• LogD (pH = 7.4): 2.4253743
• Log P: 2.4268
• Molar Refractivity: 130.4939 cm^3
• Polarizability: 40.949467 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -5.49
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 3