N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase ID: 673126
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12c(non1)cccc2CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cccc2c1non2
• InChI: InChI=1S/C20H24N4O2/c1-25-18-8-2-5-15(11-18)13-24-10-4-7-17(14-24)21-12-16-6-3-9-19-20(16)23-26-22-19/h2-3,5-6,8-9,11,17,21H,4,7,10,12-14H2,1H3
• InChIKey: DNCASYLTQHUKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• Synonyms: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3-methoxybenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8688701
• LogD (pH = 7.4): 0.842929
• Log P: 2.9326282
• Molar Refractivity: 101.6889 cm^3
• Polarizability: 40.30414 Å^3
• Polar Surface Area: 63.42 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: 3.73
• LOG S: -1.92
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 5