4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase ID: 399592
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: C(=O)(c1c(OC2CCN(Cc3cscc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cscc1)N1CCCCC1
• InChI: InChI=1S/C22H28N2O2S/c25-22(24-11-4-1-5-12-24)20-6-2-3-7-21(20)26-19-8-13-23(14-9-19)16-18-10-15-27-17-18/h2-3,6-7,10,15,17,19H,1,4-5,8-9,11-14,16H2
• InChIKey: PGUKNADGLCGNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thiophen-3-ylmethyl)piperidine
• Synonyms: 4-[2-(1-piperidinylcarbonyl)phenoxy]-1-(3-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8889398
• LogD (pH = 7.4): 2.6627316
• Log P: 3.4956543
• Molar Refractivity: 110.7045 cm^3
• Polarizability: 42.403244 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.16
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5