1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(thiolan-3-yl)piperidine-4-carboxamide

• ChemBase ID: 571173
• Molecular Formular: C24H37N3OS
• Molecular Mass: 415.63508
• Monoisotopic Mass: 415.26573382
• SMILES: C(=O)(NC1CCSC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CSCC1
• InChI: InChI=1S/C24H37N3OS/c28-24(25-22-12-18-29-19-22)21-8-16-27(17-9-21)23-10-14-26(15-11-23)13-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19H2,(H,25,28)
• InChIKey: LZJKSGJGYUUBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(thiolan-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(thiolan-3-yl)piperidine-4-carboxamide
• Synonyms: 1'-(3-phenylpropyl)-N-(tetrahydro-3-thienyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.77742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6893642
• LogD (pH = 7.4): -0.17178205
• Log P: 2.8013158
• Molar Refractivity: 124.2503 cm^3
• Polarizability: 48.555275 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -5.07
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7