4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}thiomorpholine

• ChemBase ID: 518316
• Molecular Formular: C24H37N3OS
• Molecular Mass: 415.63508
• Monoisotopic Mass: 415.26573382
• SMILES: C(=O)(N1CCSCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C24H37N3OS/c28-24(27-17-19-29-20-18-27)22-8-15-26(16-9-22)23-10-13-25(14-11-23)12-4-7-21-5-2-1-3-6-21/h1-3,5-6,22-23H,4,7-20H2
• InChIKey: JUDJZSLYATWSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}thiomorpholine
• IUPAC Traditional name: 4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}thiomorpholine
• Synonyms: 1'-(3-phenylpropyl)-4-(4-thiomorpholinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7163026
• LogD (pH = 7.4): -0.16529721
• Log P: 2.7493575
• Molar Refractivity: 124.7654 cm^3
• Polarizability: 48.5556 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.09
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6