1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidin-4-amine

• ChemBase ID: 341587
• Molecular Formular: C22H37N3
• Molecular Mass: 343.54928
• Monoisotopic Mass: 343.2987482
• SMILES: N1(CC(NC2CCN(CC2)C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC1CCN(CC1)C)C
• InChI: InChI=1S/C22H37N3/c1-18(2)15-19-6-8-20(9-7-19)16-25-12-4-5-22(17-25)23-21-10-13-24(3)14-11-21/h6-9,18,21-23H,4-5,10-17H2,1-3H3
• InChIKey: XRXYYHWXDORXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidin-4-amine
• IUPAC Traditional name: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidin-4-amine
• Synonyms: 1-(4-isobutylbenzyl)-N-(1-methyl-4-piperidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1494346
• LogD (pH = 7.4): 0.6674062
• Log P: 3.7321877
• Molar Refractivity: 108.7792 cm^3
• Polarizability: 42.91448 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -2.24
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5