1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(piperidine-1-carbonyl)piperidine

• ChemBase ID: 502233
• Molecular Formular: C24H37N3O
• Molecular Mass: 383.57008
• Monoisotopic Mass: 383.29366282
• SMILES: C(=O)(N1CCCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H37N3O/c1-20-7-3-4-8-22(20)19-25-15-11-23(12-16-25)26-17-9-21(10-18-26)24(28)27-13-5-2-6-14-27/h3-4,7-8,21,23H,2,5-6,9-19H2,1H3
• InChIKey: DKKRQCBAAVNXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(piperidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(piperidine-1-carbonyl)piperidine
• Synonyms: 1'-(2-methylbenzyl)-4-(1-piperidinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2795541
• LogD (pH = 7.4): 0.2523016
• Log P: 3.0187564
• Molar Refractivity: 117.2325 cm^3
• Polarizability: 45.496296 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -2.33
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4