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

• ChemBase ID: 719215
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H22N2O2S/c21-18(20-9-5-17-15(12-20)6-11-23-17)14-3-7-19(8-4-14)13-16-2-1-10-22-16/h1-2,6,10-11,14H,3-5,7-9,12-13H2
• InChIKey: HICMXFLPDGEBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30353722
• LogD (pH = 7.4): 1.4702384
• Log P: 2.3656523
• Molar Refractivity: 91.9116 cm^3
• Polarizability: 35.13174 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.73
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3