1-(2-phenylethyl)-4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidine

• ChemBase ID: 613946
• Molecular Formular: C27H30N2O2S
• Molecular Mass: 446.6043
• Monoisotopic Mass: 446.20279921
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H30N2O2S/c30-27(29-18-13-26-23(20-29)14-19-32-26)22-6-8-24(9-7-22)31-25-11-16-28(17-12-25)15-10-21-4-2-1-3-5-21/h1-9,14,19,25H,10-13,15-18,20H2
• InChIKey: BSNCIBAEJHGQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidine
• IUPAC Traditional name: 1-(2-phenylethyl)-4-(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidine
• Synonyms: 5-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7171879
• LogD (pH = 7.4): 3.3771517
• Log P: 4.8307505
• Molar Refractivity: 131.1342 cm^3
• Polarizability: 50.0803 Å^3
• Polar Surface Area: 32.78 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: 4.93
• LOG S: -6.06
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6