(2,1,3-benzoxadiazol-5-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 862483
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c12c(non1)ccc(c2)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc2c(c1)non2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H32N4O3/c1-29-14-13-28(17-20-7-8-22-23(15-20)26-31-25-22)16-19-9-11-27(12-10-19)18-21-5-3-4-6-24(21)30-2/h3-8,15,19H,9-14,16-18H2,1-2H3
• InChIKey: NUNDMQNFFUEJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl){[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.721901
• LogD (pH = 7.4): 0.46332067
• Log P: 3.2718985
• Molar Refractivity: 123.0659 cm^3
• Polarizability: 48.35709 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.08
• LOG S: -1.44
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 8