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

• ChemBase ID: 749119
• Molecular Formular: C23H35N3OS
• Molecular Mass: 401.6085
• Monoisotopic Mass: 401.25008376
• SMILES: C(=O)(N1CCSCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H35N3OS/c1-19-4-2-3-5-21(19)18-24-10-8-22(9-11-24)25-12-6-20(7-13-25)23(27)26-14-16-28-17-15-26/h2-5,20,22H,6-18H2,1H3
• InChIKey: LFTNETGJQGUHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7687612
• LogD (pH = 7.4): -0.23690575
• Log P: 2.5295491
• Molar Refractivity: 120.4506 cm^3
• Polarizability: 46.707306 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: 2.19
• LOG S: -2.29
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4