[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 782420
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: n1c(onc1C)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1noc(n1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H34N4O2/c1-18-6-3-4-7-21(18)15-26-11-9-20(10-12-26)14-27(16-22-8-5-13-28-22)17-23-24-19(2)25-29-23/h3-4,6-7,20,22H,5,8-17H2,1-2H3
• InChIKey: XDIVFZHWJAZULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methyl-1,2,4-oxadiazol-5-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(3-methyl-1,2,4-oxadiazol-5-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• Synonyms: 1-[1-(2-methylbenzyl)piperidin-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6924764
• LogD (pH = 7.4): 1.1537893
• Log P: 3.4088166
• Molar Refractivity: 117.3458 cm^3
• Polarizability: 44.780743 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.69
• LOG S: -3.4
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 8